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#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/78/2227886.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_2227886
loop_
_publ_author_name
'Gul, Salman'
'Siddiqui, Hamid Latif'
'Ahmad, Matloob'
'Parvez, Masood'
_publ_section_title
;
 4-Hydroxy-2-[(4-iodobenzoyl)methyl]-3-(3-methoxybenzoyl)-2H-1,2-benzothiazine
 1,1-dioxide
;
_journal_coeditor_code           PK2258
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2327
_journal_paper_doi               10.1107/S1600536810032265
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H18 I N O6 S'
_chemical_formula_moiety         'C24 H18 I N O6 S'
_chemical_formula_sum            'C24 H18 I N O6 S'
_chemical_formula_weight         575.35
_chemical_name_systematic
;
4-Hydroxy-2-[(4-iodobenzoyl)methyl]-3-(3-methoxybenzoyl)-2H-
1,2-benzothiazine 1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5288(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7392(2)
_cell_length_b                   11.5288(3)
_cell_length_c                   20.4634(4)
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2258.97(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.831
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0174P)²+2.9397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                3620
_reflns_number_total             3960
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227886
_cod_database_fobs_code          2227886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
I I1 0.309451(19) 0.222186(19) 0.434249(8) 0.04263(8) Uani d . 1 . .
S S1 -0.12938(6) 0.42205(5) 0.72012(3) 0.02558(14) Uani d . 1 . .
O O1 -0.15136(17) 0.53974(15) 0.69887(9) 0.0335(4) Uani d . 1 . .
O O2 -0.18899(17) 0.33084(16) 0.67691(9) 0.0330(4) Uani d . 1 . .
O O3 0.1160(2) 0.56345(19) 0.89527(10) 0.0465(5) Uani d . 1 . .
H H3O 0.1921 0.5875 0.8867 0.070 Uiso calc R 1 . .
O O4 0.30729(19) 0.59168(17) 0.82968(11) 0.0448(5) Uani d . 1 . .
O O5 0.1389(2) 0.5711(2) 0.54065(11) 0.0515(6) Uani d . 1 . .
O O6 0.33468(18) 0.27269(16) 0.77976(9) 0.0310(4) Uani d . 1 . .
N N1 0.04075(19) 0.40214(17) 0.73891(10) 0.0239(4) Uani d . 1 . .
C C1 -0.1770(3) 0.4068(2) 0.79852(12) 0.0281(5) Uani d . 1 . .
C C2 -0.3034(3) 0.3567(2) 0.80468(14) 0.0346(6) Uani d . 1 . .
H H2 -0.3641 0.3266 0.7668 0.042 Uiso calc R 1 . .
C C3 -0.3395(3) 0.3513(3) 0.86691(16) 0.0465(7) Uani d . 1 . .
H H3 -0.4260 0.3178 0.8720 0.056 Uiso calc R 1 . .
C C4 -0.2503(4) 0.3946(3) 0.92140(17) 0.0563(9) Uani d . 1 . .
H H4 -0.2765 0.3917 0.9639 0.068 Uiso calc R 1 . .
C C5 -0.1229(3) 0.4422(3) 0.91516(15) 0.0495(8) Uani d . 1 . .
H H5 -0.0621 0.4705 0.9535 0.059 Uiso calc R 1 . .
C C6 -0.0831(3) 0.4489(2) 0.85358(13) 0.0334(6) Uani d . 1 . .
C C7 0.0526(3) 0.4997(2) 0.84576(14) 0.0343(6) Uani d . 1 . .
C C8 0.1083(2) 0.4833(2) 0.78869(13) 0.0277(5) Uani d . 1 . .
C C9 0.2346(3) 0.5410(2) 0.78018(15) 0.0350(6) Uani d . 1 . .
C C10 0.2832(3) 0.5437(2) 0.71554(15) 0.0337(6) Uani d . 1 . .
C C11 0.1901(3) 0.5553(2) 0.65576(15) 0.0359(6) Uani d . 1 . .
H H11 0.0927 0.5602 0.6556 0.043 Uiso calc R 1 . .
C C12 0.2394(3) 0.5599(2) 0.59636(16) 0.0403(7) Uani d . 1 . .
C C13 0.3816(3) 0.5525(3) 0.59645(17) 0.0448(7) Uani d . 1 . .
H H13 0.4154 0.5543 0.5557 0.054 Uiso calc R 1 . .
C C14 0.4742(3) 0.5427(3) 0.65634(17) 0.0461(8) Uani d . 1 . .
H H14 0.5716 0.5386 0.6564 0.055 Uiso calc R 1 . .
C C15 0.4271(3) 0.5388(2) 0.71568(16) 0.0403(7) Uani d . 1 . .
H H15 0.4915 0.5328 0.7564 0.048 Uiso calc R 1 . .
C C16 0.1815(4) 0.5671(4) 0.47757(17) 0.0605(10) Uani d . 1 . .
H H16A 0.0988 0.5674 0.4422 0.073 Uiso calc R 1 . .
H H16B 0.2355 0.4963 0.4745 0.073 Uiso calc R 1 . .
H H16C 0.2394 0.6350 0.4727 0.073 Uiso calc R 1 . .
C C17 0.0871(3) 0.2799(2) 0.75191(12) 0.0251(5) Uani d . 1 . .
H H17A 0.0214 0.2265 0.7240 0.030 Uiso calc R 1 . .
H H17B 0.0890 0.2602 0.7992 0.030 Uiso calc R 1 . .
C C18 0.2332(3) 0.2673(2) 0.73533(12) 0.0250(5) Uani d . 1 . .
C C19 0.2470(3) 0.2523(2) 0.66453(12) 0.0256(5) Uani d . 1 . .
C C20 0.1333(3) 0.2615(2) 0.61251(13) 0.0292(6) Uani d . 1 . .
H H20 0.0426 0.2741 0.6220 0.035 Uiso calc R 1 . .
C C21 0.1508(3) 0.2524(2) 0.54714(13) 0.0334(6) Uani d . 1 . .
H H21 0.0731 0.2603 0.5119 0.040 Uiso calc R 1 . .
C C22 0.2828(3) 0.2318(2) 0.53356(13) 0.0313(6) Uani d . 1 . .
C C23 0.3973(3) 0.2196(3) 0.58470(14) 0.0355(6) Uani d . 1 . .
H H23 0.4872 0.2037 0.5750 0.043 Uiso calc R 1 . .
C C24 0.3789(3) 0.2308(2) 0.64959(13) 0.0320(6) Uani d . 1 . .
H H24 0.4572 0.2238 0.6847 0.038 Uiso calc R 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'
I I -0.4742 1.8119 '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
O2 S1 O1 . . 119.32(11) ?
O2 S1 N1 . . 108.66(10) ?
O1 S1 N1 . . 106.96(10) ?
O2 S1 C1 . . 110.27(12) ?
O1 S1 C1 . . 108.82(12) ?
N1 S1 C1 . . 101.24(11) ?
C7 O3 H3O . . 109.5 ?
C12 O5 C16 . . 118.0(2) ?
C8 N1 C17 . . 113.69(18) ?
C8 N1 S1 . . 112.47(15) ?
C17 N1 S1 . . 115.63(15) ?
C2 C1 C6 . . 122.1(2) ?
C2 C1 S1 . . 120.8(2) ?
C6 C1 S1 . . 117.17(19) ?
C3 C2 C1 . . 118.8(3) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C4 C3 C2 . . 120.0(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.9(3) ?
C3 C4 H4 . . 119.6 ?
C5 C4 H4 . . 119.6 ?
C4 C5 C6 . . 120.7(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C5 C6 C1 . . 117.5(3) ?
C5 C6 C7 . . 121.6(3) ?
C1 C6 C7 . . 120.9(2) ?
O3 C7 C8 . . 121.7(2) ?
O3 C7 C6 . . 116.2(2) ?
C8 C7 C6 . . 122.1(2) ?
C7 C8 C9 . . 120.9(2) ?
C7 C8 N1 . . 118.8(2) ?
C9 C8 N1 . . 120.2(2) ?
O4 C9 C8 . . 118.8(3) ?
O4 C9 C10 . . 118.7(2) ?
C8 C9 C10 . . 122.5(2) ?
C11 C10 C15 . . 119.8(3) ?
C11 C10 C9 . . 121.6(2) ?
C15 C10 C9 . . 118.6(3) ?
C12 C11 C10 . . 120.1(2) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
O5 C12 C11 . . 115.2(2) ?
O5 C12 C13 . . 124.7(3) ?
C11 C12 C13 . . 120.1(3) ?
C14 C13 C12 . . 119.6(3) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C15 C14 C13 . . 121.0(3) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C10 . . 119.5(3) ?
C14 C15 H15 . . 120.3 ?
C10 C15 H15 . . 120.3 ?
O5 C16 H16A . . 109.5 ?
O5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N1 C17 C18 . . 108.30(19) ?
N1 C17 H17A . . 110.0 ?
C18 C17 H17A . . 110.0 ?
N1 C17 H17B . . 110.0 ?
C18 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
O6 C18 C19 . . 121.9(2) ?
O6 C18 C17 . . 119.4(2) ?
C19 C18 C17 . . 118.7(2) ?
C20 C19 C24 . . 118.7(2) ?
C20 C19 C18 . . 122.3(2) ?
C24 C19 C18 . . 118.9(2) ?
C21 C20 C19 . . 120.8(2) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 119.4(2) ?
C20 C21 H21 . . 120.3 ?
C22 C21 H21 . . 120.3 ?
C21 C22 C23 . . 120.9(2) ?
C21 C22 I1 . . 119.18(19) ?
C23 C22 I1 . . 119.96(19) ?
C24 C23 C22 . . 119.2(2) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C19 . . 121.0(2) ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
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
I1 C22 . 2.098(3) ?
S1 O2 . 1.4272(18) ?
S1 O1 . 1.4290(18) ?
S1 N1 . 1.6472(19) ?
S1 C1 . 1.758(3) ?
O3 C7 . 1.311(3) ?
O3 H3O . 0.8400 ?
O4 C9 . 1.267(3) ?
O5 C12 . 1.366(4) ?
O5 C16 . 1.427(4) ?
O6 C18 . 1.216(3) ?
N1 C8 . 1.450(3) ?
N1 C17 . 1.489(3) ?
C1 C2 . 1.386(4) ?
C1 C6 . 1.402(4) ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.376(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.383(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.480(4) ?
C7 C8 . 1.388(4) ?
C8 C9 . 1.437(4) ?
C9 C10 . 1.484(4) ?
C10 C11 . 1.389(4) ?
C10 C15 . 1.402(4) ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.388(4) ?
C13 C14 . 1.387(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.375(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.530(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.489(3) ?
C19 C20 . 1.393(3) ?
C19 C24 . 1.396(4) ?
C20 C21 . 1.383(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.384(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.390(4) ?
C23 C24 . 1.378(4) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3O O4 . 0.84 1.76 2.509(3) 147
C11 H11 N1 . 0.95 2.61 3.006(3) 106
C17 H17A O2 . 0.99 2.42 2.902(3) 109
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
O2 S1 N1 C8 . . . . -173.39(16) ?
O1 S1 N1 C8 . . . . 56.56(19) ?
C1 S1 N1 C8 . . . . -57.30(19) ?
O2 S1 N1 C17 . . . . -40.51(19) ?
O1 S1 N1 C17 . . . . -170.56(17) ?
C1 S1 N1 C17 . . . . 75.58(18) ?
O2 S1 C1 C2 . . . . -30.4(2) ?
O1 S1 C1 C2 . . . . 102.2(2) ?
N1 S1 C1 C2 . . . . -145.3(2) ?
O2 S1 C1 C6 . . . . 150.53(19) ?
O1 S1 C1 C6 . . . . -76.8(2) ?
N1 S1 C1 C6 . . . . 35.6(2) ?
C6 C1 C2 C3 . . . . 2.0(4) ?
S1 C1 C2 C3 . . . . -177.0(2) ?
C1 C2 C3 C4 . . . . -0.4(5) ?
C2 C3 C4 C5 . . . . -1.0(5) ?
C3 C4 C5 C6 . . . . 0.9(5) ?
C4 C5 C6 C1 . . . . 0.6(5) ?
C4 C5 C6 C7 . . . . 179.9(3) ?
C2 C1 C6 C5 . . . . -2.0(4) ?
S1 C1 C6 C5 . . . . 177.0(2) ?
C2 C1 C6 C7 . . . . 178.7(2) ?
S1 C1 C6 C7 . . . . -2.3(3) ?
C5 C6 C7 O3 . . . . -16.8(4) ?
C1 C6 C7 O3 . . . . 162.5(2) ?
C5 C6 C7 C8 . . . . 164.7(3) ?
C1 C6 C7 C8 . . . . -16.0(4) ?
O3 C7 C8 C9 . . . . -3.4(4) ?
C6 C7 C8 C9 . . . . 175.0(2) ?
O3 C7 C8 N1 . . . . 173.5(2) ?
C6 C7 C8 N1 . . . . -8.0(4) ?
C17 N1 C8 C7 . . . . -85.5(3) ?
S1 N1 C8 C7 . . . . 48.3(3) ?
C17 N1 C8 C9 . . . . 91.4(3) ?
S1 N1 C8 C9 . . . . -134.7(2) ?
C7 C8 C9 O4 . . . . 11.6(4) ?
N1 C8 C9 O4 . . . . -165.2(2) ?
C7 C8 C9 C10 . . . . -168.2(2) ?
N1 C8 C9 C10 . . . . 14.9(4) ?
O4 C9 C10 C11 . . . . -141.7(3) ?
C8 C9 C10 C11 . . . . 38.2(4) ?
O4 C9 C10 C15 . . . . 35.8(4) ?
C8 C9 C10 C15 . . . . -144.3(3) ?
C15 C10 C11 C12 . . . . 1.2(4) ?
C9 C10 C11 C12 . . . . 178.7(3) ?
C16 O5 C12 C11 . . . . -175.2(3) ?
C16 O5 C12 C13 . . . . 4.5(4) ?
C10 C11 C12 O5 . . . . 179.8(2) ?
C10 C11 C12 C13 . . . . 0.1(4) ?
O5 C12 C13 C14 . . . . 179.2(3) ?
C11 C12 C13 C14 . . . . -1.1(4) ?
C12 C13 C14 C15 . . . . 0.7(5) ?
C13 C14 C15 C10 . . . . 0.6(4) ?
C11 C10 C15 C14 . . . . -1.6(4) ?
C9 C10 C15 C14 . . . . -179.2(3) ?
C8 N1 C17 C18 . . . . -74.6(2) ?
S1 N1 C17 C18 . . . . 153.04(16) ?
N1 C17 C18 O6 . . . . 97.6(3) ?
N1 C17 C18 C19 . . . . -80.6(3) ?
O6 C18 C19 C20 . . . . -171.2(2) ?
C17 C18 C19 C20 . . . . 6.9(3) ?
O6 C18 C19 C24 . . . . 7.4(4) ?
C17 C18 C19 C24 . . . . -174.5(2) ?
C24 C19 C20 C21 . . . . -1.6(4) ?
C18 C19 C20 C21 . . . . 177.0(2) ?
C19 C20 C21 C22 . . . . 1.3(4) ?
C20 C21 C22 C23 . . . . 0.3(4) ?
C20 C21 C22 I1 . . . . -178.5(2) ?
C21 C22 C23 C24 . . . . -1.4(4) ?
I1 C22 C23 C24 . . . . 177.4(2) ?
C22 C23 C24 C19 . . . . 1.0(4) ?
C20 C19 C24 C23 . . . . 0.5(4) ?
C18 C19 C24 C23 . . . . -178.2(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745790
