#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/85/2228533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228533
loop_
_publ_author_name
'Hamark, Christoffer'
'Landström, Jens'
'Eriksson, Lars'
'Widmalm, Göran'
_publ_section_title
;
 Ethyl
 4,6-O-benzylidene-2-deoxy-N-phthalimido-1-thio-β-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           RZ2504
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3249
_journal_paper_doi               10.1107/S1600536810047070
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H23 N O6 S'
_chemical_formula_moiety         'C23 H23 N O6 S'
_chemical_formula_sum            'C23 H23 N O6 S'
_chemical_formula_weight         441.48
_chemical_name_common
;
Ethyl 4,6-O-benzylidene-2-deoxy-N-phthalimido-1-
thio-β-D-glucopyranoside
;
_chemical_name_systematic
;ethyl 4,6-O-benzylidene-2-deoxy-N-(1,3-dioxo-2,3-dihydro-
1H-isoindol-2-yl)-1-thio-β-D-glucopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6728(6)
_cell_length_b                   9.7583(10)
_cell_length_c                   25.3102(15)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.4
_cell_volume                     2142.0(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5120
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details 'Flack (1983), 1544 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2352
_reflns_number_total             3734
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2504.cif
_cod_data_source_block           I
_cod_database_code               2228533
_cod_database_fobs_code          2228533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.32966(10) 0.49384(9) 0.89236(3) 0.0598(2) Uani d . 1 . .
C C7 0.4033(4) 0.6664(4) 0.88601(16) 0.0742(11) Uani d . 1 . .
H H7A 0.4218 0.7027 0.9211 0.089 Uiso calc R 1 . .
H H7B 0.5018 0.6626 0.8679 0.089 Uiso calc R 1 . .
C C8 0.2991(6) 0.7648(4) 0.85654(18) 0.0869(13) Uani d . 1 . .
H H8A 0.3469 0.8535 0.8550 0.130 Uiso calc R 1 . .
H H8B 0.2021 0.7719 0.8746 0.130 Uiso calc R 1 . .
H H8C 0.2822 0.7315 0.8213 0.130 Uiso calc R 1 . .
C C1 0.3502(4) 0.4316(3) 0.82624(11) 0.0449(7) Uani d . 1 . .
H H1 0.4327 0.4826 0.8085 0.054 Uiso calc R 1 . .
C C2 0.3910(3) 0.2767(3) 0.82645(11) 0.0438(7) Uani d . 1 . .
H H2 0.3098 0.2297 0.8464 0.053 Uiso calc R 1 . .
C C3 0.3922(3) 0.2146(3) 0.77071(11) 0.0440(7) Uani d . 1 . .
H H3 0.4823 0.2486 0.7513 0.053 Uiso calc R 1 . .
C C4 0.2480(3) 0.2552(3) 0.74190(11) 0.0425(7) Uani d . 1 . .
H H4 0.1591 0.2098 0.7582 0.051 Uiso calc R 1 . .
C C5 0.2252(4) 0.4098(3) 0.74389(12) 0.0475(8) Uani d . 1 . .
H H5 0.3148 0.4557 0.7283 0.057 Uiso calc R 1 . .
O O5 0.2082(2) 0.45149(19) 0.79800(8) 0.0495(5) Uani d . 1 . .
O O3 0.4053(3) 0.0694(2) 0.77736(10) 0.0681(7) Uani d . 1 . .
H H3A 0.3456 0.0306 0.7572 0.102 Uiso calc R 1 . .
O O4 0.2607(2) 0.21320(19) 0.68835(8) 0.0463(5) Uani d . 1 . .
C C9 0.1286(4) 0.2511(3) 0.65856(12) 0.0504(8) Uani d . 1 . .
H H9 0.0378 0.2032 0.6723 0.061 Uiso calc R 1 . .
O O6 0.1033(3) 0.39409(19) 0.66026(8) 0.0576(6) Uani d . 1 . .
C C6 0.0822(4) 0.4450(3) 0.71277(13) 0.0558(8) Uani d . 1 . .
H H6A -0.0077 0.4030 0.7288 0.067 Uiso calc R 1 . .
H H6B 0.0670 0.5435 0.7121 0.067 Uiso calc R 1 . .
C C10 0.1571(4) 0.2085(3) 0.60276(12) 0.0470(7) Uani d . 1 . .
C C11 0.2464(4) 0.2843(3) 0.56915(14) 0.0632(10) Uani d . 1 . .
H H11 0.2842 0.3687 0.5804 0.076 Uiso calc R 1 . .
C C12 0.2818(5) 0.2385(4) 0.51886(15) 0.0731(10) Uani d . 1 . .
H H12 0.3437 0.2910 0.4967 0.088 Uiso calc R 1 . .
C C13 0.2247(5) 0.1146(3) 0.50192(15) 0.0688(10) Uani d . 1 . .
H H13 0.2474 0.0830 0.4681 0.083 Uiso calc R 1 . .
C C14 0.1343(5) 0.0382(3) 0.53503(15) 0.0699(10) Uani d . 1 . .
H H14 0.0957 -0.0458 0.5237 0.084 Uiso calc R 1 . .
C C15 0.1001(4) 0.0850(3) 0.58515(14) 0.0594(9) Uani d . 1 . .
H H15 0.0379 0.0326 0.6072 0.071 Uiso calc R 1 . .
N N2 0.5361(3) 0.2509(2) 0.85380(9) 0.0438(6) Uani d . 1 . .
C C21 0.5417(4) 0.1857(3) 0.90323(12) 0.0455(7) Uani d . 1 . .
O O22 0.4289(3) 0.1431(2) 0.92638(9) 0.0658(7) Uani d . 1 . .
C C23 0.7059(4) 0.1797(3) 0.91881(12) 0.0447(7) Uani d . 1 . .
C C24 0.7748(4) 0.1282(3) 0.96358(13) 0.0545(8) Uani d . 1 . .
H H24 0.7167 0.0916 0.9911 0.065 Uiso calc R 1 . .
C C25 0.9354(4) 0.1333(3) 0.96599(14) 0.0589(9) Uani d . 1 . .
H H25 0.9859 0.0994 0.9957 0.071 Uiso calc R 1 . .
C C26 1.0203(4) 0.1878(4) 0.92502(15) 0.0598(9) Uani d . 1 . .
H H26 1.1273 0.1871 0.9271 0.072 Uiso calc R 1 . .
C C27 0.9503(4) 0.2434(3) 0.88077(12) 0.0528(8) Uani d . 1 . .
H H27 1.0077 0.2830 0.8537 0.063 Uiso calc R 1 . .
C C28 0.7922(3) 0.2375(3) 0.87864(11) 0.0446(7) Uani d . 1 . .
C C29 0.6829(4) 0.2885(3) 0.83770(12) 0.0468(7) Uani d . 1 . .
O O30 0.7131(3) 0.3513(2) 0.79655(9) 0.0606(6) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C7 . . 101.41(16) ?
C8 C7 S1 . . 115.0(3) ?
C8 C7 H7A . . 108.5 ?
S1 C7 H7A . . 108.5 ?
C8 C7 H7B . . 108.5 ?
S1 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O5 C1 C2 . . 109.2(2) ?
O5 C1 S1 . . 109.53(19) ?
C2 C1 S1 . . 110.5(2) ?
O5 C1 H1 . . 109.2 ?
C2 C1 H1 . . 109.2 ?
S1 C1 H1 . . 109.2 ?
N2 C2 C3 . . 111.2(2) ?
N2 C2 C1 . . 111.5(2) ?
C3 C2 C1 . . 112.5(2) ?
N2 C2 H2 . . 107.1 ?
C3 C2 H2 . . 107.1 ?
C1 C2 H2 . . 107.1 ?
O3 C3 C4 . . 112.6(2) ?
O3 C3 C2 . . 106.5(2) ?
C4 C3 C2 . . 109.6(2) ?
O3 C3 H3 . . 109.4 ?
C4 C3 H3 . . 109.4 ?
C2 C3 H3 . . 109.4 ?
O4 C4 C3 . . 108.8(2) ?
O4 C4 C5 . . 109.1(2) ?
C3 C4 C5 . . 110.7(2) ?
O4 C4 H4 . . 109.4 ?
C3 C4 H4 . . 109.4 ?
C5 C4 H4 . . 109.4 ?
O5 C5 C6 . . 110.4(3) ?
O5 C5 C4 . . 109.0(2) ?
C6 C5 C4 . . 108.3(3) ?
O5 C5 H5 . . 109.7 ?
C6 C5 H5 . . 109.7 ?
C4 C5 H5 . . 109.7 ?
C5 O5 C1 . . 110.4(2) ?
C3 O3 H3A . . 109.5 ?
C4 O4 C9 . . 111.6(2) ?
O6 C9 O4 . . 111.5(2) ?
O6 C9 C10 . . 109.3(2) ?
O4 C9 C10 . . 107.2(2) ?
O6 C9 H9 . . 109.6 ?
O4 C9 H9 . . 109.6 ?
C10 C9 H9 . . 109.6 ?
C9 O6 C6 . . 113.0(2) ?
O6 C6 C5 . . 107.5(3) ?
O6 C6 H6A . . 110.2 ?
C5 C6 H6A . . 110.2 ?
O6 C6 H6B . . 110.2 ?
C5 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
C11 C10 C15 . . 118.4(3) ?
C11 C10 C9 . . 122.1(3) ?
C15 C10 C9 . . 119.4(3) ?
C10 C11 C12 . . 121.5(3) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C13 C12 C11 . . 119.4(4) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C14 C13 C12 . . 119.6(4) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.3(3) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C10 C15 C14 . . 120.7(3) ?
C10 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C29 N2 C21 . . 110.5(2) ?
C29 N2 C2 . . 127.4(2) ?
C21 N2 C2 . . 122.1(2) ?
O22 C21 N2 . . 123.9(3) ?
O22 C21 C23 . . 129.3(3) ?
N2 C21 C23 . . 106.8(2) ?
C24 C23 C28 . . 121.3(3) ?
C24 C23 C21 . . 130.7(3) ?
C28 C23 C21 . . 108.0(3) ?
C23 C24 C25 . . 117.2(3) ?
C23 C24 H24 . . 121.4 ?
C25 C24 H24 . . 121.4 ?
C26 C25 C24 . . 120.9(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C25 C26 C27 . . 121.7(3) ?
C25 C26 H26 . . 119.1 ?
C27 C26 H26 . . 119.1 ?
C28 C27 C26 . . 116.9(3) ?
C28 C27 H27 . . 121.5 ?
C26 C27 H27 . . 121.5 ?
C27 C28 C23 . . 121.9(3) ?
C27 C28 C29 . . 130.4(3) ?
C23 C28 C29 . . 107.6(3) ?
O30 C29 N2 . . 125.0(3) ?
O30 C29 C28 . . 128.1(3) ?
N2 C29 C28 . . 106.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.789(3) ?
S1 C7 . 1.808(4) ?
C7 C8 . 1.515(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C1 O5 . 1.437(4) ?
C1 C2 . 1.553(4) ?
C1 H1 . 0.9800 ?
C2 N2 . 1.458(4) ?
C2 C3 . 1.535(4) ?
C2 H2 . 0.9800 ?
C3 O3 . 1.431(3) ?
C3 C4 . 1.501(4) ?
C3 H3 . 0.9800 ?
C4 O4 . 1.420(3) ?
C4 C5 . 1.523(4) ?
C4 H4 . 0.9800 ?
C5 O5 . 1.436(4) ?
C5 C6 . 1.509(4) ?
C5 H5 . 0.9800 ?
O3 H3A . 0.8200 ?
O4 C9 . 1.420(4) ?
C9 O6 . 1.413(3) ?
C9 C10 . 1.493(4) ?
C9 H9 . 0.9800 ?
O6 C6 . 1.430(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C10 C11 . 1.368(5) ?
C10 C15 . 1.376(4) ?
C11 C12 . 1.384(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.374(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.369(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.381(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
N2 C29 . 1.387(4) ?
N2 C21 . 1.404(4) ?
C21 O22 . 1.214(4) ?
C21 C23 . 1.479(4) ?
C23 C24 . 1.376(4) ?
C23 C28 . 1.383(4) ?
C24 C25 . 1.395(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.378(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.385(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.373(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.490(4) ?
C29 O30 . 1.236(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O30 . . 4_646 0.82 2.27 3.014(3) 150 yes
C14 H14 Cg . . 4_646 0.93 2.98 3.613(3) 126 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 S1 C1 H1 . . . . 25.4 ?
C1 S1 C7 C8 . . . . 72.3(3) ?
C7 S1 C1 O5 . . . . -94.1(2) ?
C7 S1 C1 C2 . . . . 145.6(2) ?
O5 C1 C2 N2 . . . . 178.9(2) ?
S1 C1 C2 N2 . . . . -60.6(3) ?
O5 C1 C2 C3 . . . . 53.1(3) ?
S1 C1 C2 C3 . . . . 173.7(2) ?
N2 C2 C3 O3 . . . . 63.6(3) ?
C1 C2 C3 O3 . . . . -170.5(2) ?
N2 C2 C3 C4 . . . . -174.3(2) ?
C1 C2 C3 C4 . . . . -48.4(3) ?
O3 C3 C4 O4 . . . . -69.7(3) ?
C2 C3 C4 O4 . . . . 172.0(2) ?
O3 C3 C4 C5 . . . . 170.4(2) ?
C2 C3 C4 C5 . . . . 52.1(3) ?
O4 C4 C5 O5 . . . . 178.5(2) ?
C3 C4 C5 O5 . . . . -61.8(3) ?
O4 C4 C5 C6 . . . . 58.2(3) ?
C3 C4 C5 C6 . . . . 178.0(3) ?
C6 C5 O5 C1 . . . . -173.8(2) ?
C4 C5 O5 C1 . . . . 67.3(3) ?
C2 C1 O5 C5 . . . . -62.4(3) ?
S1 C1 O5 C5 . . . . 176.51(19) ?
C3 C4 O4 C9 . . . . -178.8(2) ?
C5 C4 O4 C9 . . . . -57.9(3) ?
C4 O4 C9 O6 . . . . 57.8(3) ?
C4 O4 C9 C10 . . . . 177.3(2) ?
O4 C9 O6 C6 . . . . -58.9(3) ?
C10 C9 O6 C6 . . . . -177.2(3) ?
C9 O6 C6 C5 . . . . 58.9(3) ?
O5 C5 C6 O6 . . . . -176.8(2) ?
C4 C5 C6 O6 . . . . -57.5(3) ?
O6 C9 C10 C11 . . . . 41.1(4) ?
O4 C9 C10 C11 . . . . -79.8(3) ?
O6 C9 C10 C15 . . . . -143.0(3) ?
O4 C9 C10 C15 . . . . 96.1(3) ?
C15 C10 C11 C12 . . . . -1.1(5) ?
C9 C10 C11 C12 . . . . 174.9(3) ?
C10 C11 C12 C13 . . . . 0.7(6) ?
C11 C12 C13 C14 . . . . -0.3(6) ?
C12 C13 C14 C15 . . . . 0.2(6) ?
C11 C10 C15 C14 . . . . 0.9(5) ?
C9 C10 C15 C14 . . . . -175.1(3) ?
C13 C14 C15 C10 . . . . -0.5(6) ?
C3 C2 N2 C29 . . . . 58.1(4) ?
C1 C2 N2 C29 . . . . -68.4(4) ?
C3 C2 N2 C21 . . . . -124.5(3) ?
C1 C2 N2 C21 . . . . 109.0(3) ?
C29 N2 C21 O22 . . . . 179.7(3) ?
C2 N2 C21 O22 . . . . 1.9(5) ?
C29 N2 C21 C23 . . . . -1.2(3) ?
C2 N2 C21 C23 . . . . -179.0(2) ?
O22 C21 C23 C24 . . . . -1.8(6) ?
N2 C21 C23 C24 . . . . 179.1(3) ?
O22 C21 C23 C28 . . . . 177.8(3) ?
N2 C21 C23 C28 . . . . -1.2(3) ?
C28 C23 C24 C25 . . . . -1.8(5) ?
C21 C23 C24 C25 . . . . 177.8(3) ?
C23 C24 C25 C26 . . . . 0.0(5) ?
C24 C25 C26 C27 . . . . 2.1(5) ?
C25 C26 C27 C28 . . . . -2.3(5) ?
C26 C27 C28 C23 . . . . 0.4(5) ?
C26 C27 C28 C29 . . . . 179.1(3) ?
C24 C23 C28 C27 . . . . 1.6(5) ?
C21 C23 C28 C27 . . . . -178.1(3) ?
C24 C23 C28 C29 . . . . -177.3(3) ?
C21 C23 C28 C29 . . . . 3.0(3) ?
C21 N2 C29 O30 . . . . -177.7(3) ?
C2 N2 C29 O30 . . . . 0.0(5) ?
C21 N2 C29 C28 . . . . 3.0(3) ?
C2 N2 C29 C28 . . . . -179.4(3) ?
C27 C28 C29 O30 . . . . -1.9(5) ?
C23 C28 C29 O30 . . . . 177.0(3) ?
C27 C28 C29 N2 . . . . 177.4(3) ?
C23 C28 C29 N2 . . . . -3.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9537641
