#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/13/2201310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201310
loop_
_publ_author_name
'P. R. Seshadri'
'D. Velmurugan'
'T. Josephrajan'
'V. T. Ramakrishnan'
'M. J. Kim'
_publ_section_title
10-[2-(4-Hydroxyphenyl)ethyl]-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1330
_journal_page_last               o1332
_journal_paper_doi               10.1107/S160053680201958X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C26 H33 N O3'
_chemical_formula_moiety         'C26 H33 N O3'
_chemical_formula_sum            'C26 H33 N O3'
_chemical_formula_weight         407.53
_chemical_name_systematic
;
10-[2-(4-Hydroxyphenyl)ethyl]-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydro-
acridine-1,8(2H,5H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.677(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.350(2)
_cell_length_b                   15.5152(15)
_cell_length_c                   13.084(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.08
_cell_volume                     2228.9(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ' Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4093
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.302
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0593
_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)+(0.1125P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                2417
_reflns_number_total             3914
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201310
_cod_database_fobs_code          2201310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
N 0.42572(17) 0.15163(12) 0.21319(15) 0.0339(5) Uani d . 1 . . N
O1 0.6957(2) -0.00488(13) 0.06414(17) 0.0596(6) Uani d . 1 . . O
O2 0.63288(19) 0.30265(13) -0.00153(17) 0.0607(6) Uani d . 1 . . O
O3 0.6541(2) 0.44067(15) 0.55095(17) 0.0705(7) Uani d . 1 . . O
H3 0.7096 0.4475 0.5220 0.106 Uiso calc R 1 . . H
C1 0.7489(2) 0.17406(19) 0.2094(2) 0.0534(8) Uani d . 1 . . C
H1A 0.7305 0.1812 0.2765 0.080 Uiso calc R 1 . . H
H1B 0.7860 0.2257 0.1918 0.080 Uiso calc R 1 . . H
H1C 0.8040 0.1266 0.2130 0.080 Uiso calc R 1 . . H
C2 0.6321(2) 0.15621(16) 0.12501(19) 0.0371(6) Uani d . 1 . . C
H2 0.6530 0.1499 0.0571 0.045 Uiso calc R 1 . . H
C3 0.5722(2) 0.07435(15) 0.14648(19) 0.0344(6) Uani d . 1 . . C
C4 0.6176(2) -0.00604(17) 0.1151(2) 0.0414(6) Uani d . 1 . . C
C5 0.5699(3) -0.08906(17) 0.1441(2) 0.0487(7) Uani d . 1 . . C
H5A 0.6359 -0.1306 0.1599 0.058 Uiso calc R 1 . . H
H5B 0.5087 -0.1104 0.0835 0.058 Uiso calc R 1 . . H
C6 0.5141(2) -0.08385(16) 0.2382(2) 0.0415(6) Uani d . 1 . . C
C7 0.4248(2) -0.00900(15) 0.2188(2) 0.0406(6) Uani d . 1 . . C
H7A 0.3556 -0.0238 0.1610 0.049 Uiso calc R 1 . . H
H7B 0.3950 -0.0006 0.2813 0.049 Uiso calc R 1 . . H
C8 0.4785(2) 0.07451(15) 0.19291(18) 0.0326(6) Uani d . 1 . . C
C9 0.3301(2) 0.14960(16) 0.2717(2) 0.0376(6) Uani d . 1 . . C
H9A 0.2774 0.1005 0.2479 0.045 Uiso calc R 1 . . H
H9B 0.2809 0.2013 0.2552 0.045 Uiso calc R 1 . . H
C10 0.3810(3) 0.14373(17) 0.3912(2) 0.0459(7) Uani d . 1 . . C
H10A 0.3137 0.1385 0.4239 0.055 Uiso calc R 1 . . H
H10B 0.4298 0.0918 0.4075 0.055 Uiso calc R 1 . . H
C11 0.4575(2) 0.21951(17) 0.4385(2) 0.0415(6) Uani d . 1 . . C
C12 0.4068(3) 0.28729(18) 0.4833(2) 0.0496(7) Uani d . 1 . . C
H12 0.3263 0.2836 0.4873 0.060 Uiso calc R 1 . . H
C13 0.4740(3) 0.3592(2) 0.5214(2) 0.0538(8) Uani d . 1 . . C
H13 0.4395 0.4030 0.5527 0.065 Uiso calc R 1 . . H
C14 0.5915(3) 0.3668(2) 0.5136(2) 0.0495(7) Uani d . 1 . . C
C15 0.6443(3) 0.3005(2) 0.4720(2) 0.0535(8) Uani d . 1 . . C
H15 0.7250 0.3045 0.4687 0.064 Uiso calc R 1 . . H
C16 0.5768(3) 0.2278(2) 0.4349(2) 0.0498(7) Uani d . 1 . . C
H16 0.6132 0.1832 0.4066 0.060 Uiso calc R 1 . . H
C17 0.4528(2) 0.22768(15) 0.16642(18) 0.0319(6) Uani d . 1 . . C
C18 0.3797(2) 0.30651(15) 0.1756(2) 0.0391(6) Uani d . 1 . . C
H18A 0.3771 0.3131 0.2487 0.047 Uiso calc R 1 . . H
H18B 0.2968 0.2979 0.1339 0.047 Uiso calc R 1 . . H
C19 0.4290(3) 0.39042(17) 0.1393(2) 0.0458(7) Uani d . 1 . . C
C20 0.4617(3) 0.37153(18) 0.0353(2) 0.0514(8) Uani d . 1 . . C
H20A 0.3886 0.3552 -0.0176 0.062 Uiso calc R 1 . . H
H20B 0.4938 0.4234 0.0110 0.062 Uiso calc R 1 . . H
C21 0.5535(2) 0.30106(16) 0.0468(2) 0.0422(6) Uani d . 1 . . C
C22 0.5433(2) 0.22864(16) 0.11520(19) 0.0350(6) Uani d . 1 . . C
C23 0.6129(3) -0.0697(2) 0.3398(2) 0.0586(8) Uani d . 1 . . C
H23A 0.6675 -0.1180 0.3519 0.088 Uiso calc R 1 . . H
H23B 0.5761 -0.0640 0.3979 0.088 Uiso calc R 1 . . H
H23C 0.6573 -0.0181 0.3337 0.088 Uiso calc R 1 . . H
C24 0.4451(3) -0.16686(18) 0.2474(3) 0.0599(8) Uani d . 1 . . C
H24A 0.3806 -0.1747 0.1845 0.090 Uiso calc R 1 . . H
H24B 0.4112 -0.1631 0.3075 0.090 Uiso calc R 1 . . H
H24C 0.5000 -0.2149 0.2560 0.090 Uiso calc R 1 . . H
C25 0.3271(3) 0.4583(2) 0.1211(3) 0.0719(11) Uani d . 1 . . C
H25A 0.3549 0.5106 0.0958 0.108 Uiso calc R 1 . . H
H25B 0.3060 0.4694 0.1864 0.108 Uiso calc R 1 . . H
H25C 0.2569 0.4372 0.0698 0.108 Uiso calc R 1 . . H
C26 0.5387(3) 0.4236(2) 0.2207(3) 0.0646(9) Uani d . 1 . . C
H26A 0.6019 0.3810 0.2333 0.097 Uiso calc R 1 . . H
H26B 0.5164 0.4356 0.2853 0.097 Uiso calc R 1 . . H
H26C 0.5674 0.4755 0.1951 0.097 Uiso calc R 1 . . H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C8 N C17 119.3(2) y
C8 N C9 119.2(2) y
C17 N C9 121.1(2) y
C14 O3 H3 109.5 ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C22 C2 C3 108.96(19) ?
C22 C2 C1 111.8(2) ?
C3 C2 C1 111.8(2) ?
C22 C2 H2 108.1 ?
C3 C2 H2 108.1 ?
C1 C2 H2 108.1 ?
C8 C3 C4 120.4(2) ?
C8 C3 C2 121.9(2) ?
C4 C3 C2 117.7(2) ?
O1 C4 C3 119.7(2) y
O1 C4 C5 120.6(2) y
C3 C4 C5 119.7(2) ?
C4 C5 C6 114.5(2) ?
C4 C5 H5A 108.6 ?
C6 C5 H5A 108.6 ?
C4 C5 H5B 108.6 ?
C6 C5 H5B 108.6 ?
H5A C5 H5B 107.6 ?
C7 C6 C5 107.6(2) ?
C7 C6 C23 110.4(2) ?
C5 C6 C23 110.4(2) ?
C7 C6 C24 108.9(2) ?
C5 C6 C24 110.2(2) ?
C23 C6 C24 109.3(2) ?
C8 C7 C6 113.8(2) ?
C8 C7 H7A 108.8 ?
C6 C7 H7A 108.8 ?
C8 C7 H7B 108.8 ?
C6 C7 H7B 108.8 ?
H7A C7 H7B 107.7 ?
C3 C8 N 120.8(2) y
C3 C8 C7 120.6(2) ?
N C8 C7 118.5(2) y
N C9 C10 113.2(2) y
N C9 H9A 108.9 ?
C10 C9 H9A 108.9 ?
N C9 H9B 108.9 ?
C10 C9 H9B 108.9 ?
H9A C9 H9B 107.7 ?
C11 C10 C9 114.0(2) ?
C11 C10 H10A 108.8 ?
C9 C10 H10A 108.8 ?
C11 C10 H10B 108.8 ?
C9 C10 H10B 108.8 ?
H10A C10 H10B 107.7 ?
C16 C11 C12 117.3(3) ?
C16 C11 C10 122.2(2) ?
C12 C11 C10 120.4(2) ?
C13 C12 C11 121.0(3) ?
C13 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C14 C13 C12 120.4(3) ?
C14 C13 H13 119.8 ?
C12 C13 H13 119.8 ?
C13 C14 C15 119.8(3) ?
C13 C14 O3 118.2(3) ?
C15 C14 O3 121.9(3) ?
C14 C15 C16 119.5(3) ?
C14 C15 H15 120.2 ?
C16 C15 H15 120.2 ?
C11 C16 C15 121.9(3) ?
C11 C16 H16 119.0 ?
C15 C16 H16 119.0 ?
C22 C17 N 120.1(2) ?
C22 C17 C18 122.1(2) ?
N C17 C18 117.77(19) ?
C17 C18 C19 114.43(19) ?
C17 C18 H18A 108.7 ?
C19 C18 H18A 108.7 ?
C17 C18 H18B 108.7 ?
C19 C18 H18B 108.7 ?
H18A C18 H18B 107.6 ?
C26 C19 C20 110.5(2) ?
C26 C19 C25 109.2(3) ?
C20 C19 C25 109.7(3) ?
C26 C19 C18 111.8(2) ?
C20 C19 C18 107.6(2) ?
C25 C19 C18 108.0(2) ?
C21 C20 C19 111.9(2) ?
C21 C20 H20A 109.2 ?
C19 C20 H20A 109.2 ?
C21 C20 H20B 109.2 ?
C19 C20 H20B 109.2 ?
H20A C20 H20B 107.9 ?
O2 C21 C22 121.0(2) ?
O2 C21 C20 121.3(2) ?
C22 C21 C20 117.6(2) ?
C17 C22 C21 119.8(2) ?
C17 C22 C2 121.8(2) ?
C21 C22 C2 118.4(2) ?
C6 C23 H23A 109.5 ?
C6 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C6 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C6 C24 H24A 109.5 ?
C6 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C6 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C19 C25 H25A 109.5 ?
C19 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C19 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C19 C26 H26A 109.5 ?
C19 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C19 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
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
N C8 . 1.393(3) y
N C17 . 1.399(3) y
N C9 . 1.478(3) y
O1 C4 . 1.237(3) y
O2 C21 . 1.225(3) y
O3 C14 . 1.372(3) y
O3 H3 . 0.8200 ?
C1 C2 . 1.520(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C22 . 1.493(3) ?
C2 C3 . 1.501(3) ?
C2 H2 . 0.9800 ?
C3 C8 . 1.352(3) y
C3 C4 . 1.448(3) ?
C4 C5 . 1.483(4) ?
C5 C6 . 1.523(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.520(3) ?
C6 C23 . 1.523(4) ?
C6 C24 . 1.528(4) ?
C7 C8 . 1.507(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C9 C10 . 1.526(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.499(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C16 . 1.372(4) ?
C11 C12 . 1.397(4) ?
C12 C13 . 1.372(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.368(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.371(4) ?
C15 C16 . 1.381(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C22 . 1.362(3) y
C17 C18 . 1.500(3) ?
C18 C19 . 1.539(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C26 . 1.509(4) ?
C19 C20 . 1.526(4) ?
C19 C25 . 1.537(4) ?
C20 C21 . 1.492(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.459(3) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
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
_geom_hbond_publ_flag
O3 H3 O1 2_655 0.82 1.89 2.681(3) 161 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
_geom_torsion_publ_flag
C22 C2 C3 C8 -25.4(3) ?
C1 C2 C3 C8 98.6(3) ?
C22 C2 C3 C4 154.2(2) ?
C1 C2 C3 C4 -81.8(3) ?
C8 C3 C4 O1 173.4(2) ?
C2 C3 C4 O1 -6.2(4) ?
C8 C3 C4 C5 -6.5(4) ?
C2 C3 C4 C5 173.9(2) ?
O1 C4 C5 C6 157.9(3) ?
C3 C4 C5 C6 -22.2(4) ?
C4 C5 C6 C7 49.8(3) ?
C4 C5 C6 C23 -70.7(3) y
C4 C5 C6 C24 168.4(2) y
C5 C6 C7 C8 -52.3(3) ?
C23 C6 C7 C8 68.2(3) ?
C24 C6 C7 C8 -171.8(2) ?
C4 C3 C8 N -173.1(2) ?
C2 C3 C8 N 6.5(4) ?
C4 C3 C8 C7 3.8(4) ?
C2 C3 C8 C7 -176.6(2) ?
C17 N C8 C3 13.0(3) ?
C9 N C8 C3 -175.2(2) ?
C17 N C8 C7 -164.0(2) ?
C9 N C8 C7 7.9(3) ?
C6 C7 C8 C3 27.4(3) ?
C6 C7 C8 N -155.7(2) ?
C8 N C9 C10 81.5(3) ?
C17 N C9 C10 -106.8(3) ?
N C9 C10 C11 62.5(3) ?
C9 C10 C11 C16 -79.8(3) ?
C9 C10 C11 C12 96.5(3) ?
C16 C11 C12 C13 0.3(4) ?
C10 C11 C12 C13 -176.2(3) ?
C11 C12 C13 C14 1.8(4) ?
C12 C13 C14 C15 -3.0(4) ?
C12 C13 C14 O3 178.7(3) ?
C13 C14 C15 C16 2.2(4) ?
O3 C14 C15 C16 -179.6(2) ?
C12 C11 C16 C15 -1.1(4) ?
C10 C11 C16 C15 175.4(3) ?
C14 C15 C16 C11 -0.1(4) ?
C8 N C17 C22 -10.0(3) ?
C9 N C17 C22 178.3(2) ?
C8 N C17 C18 170.4(2) ?
C9 N C17 C18 -1.3(3) ?
C22 C17 C18 C19 -9.6(3) ?
N C17 C18 C19 170.0(2) ?
C17 C18 C19 C26 -76.8(3) ?
C17 C18 C19 C20 44.7(3) ?
C17 C18 C19 C25 163.0(2) ?
C26 C19 C20 C21 63.9(3) y
C25 C19 C20 C21 -175.6(2) y
C18 C19 C20 C21 -58.3(3) ?
C19 C20 C21 O2 -143.7(3) ?
C19 C20 C21 C22 38.1(4) ?
N C17 C22 C21 166.2(2) ?
C18 C17 C22 C21 -14.2(4) ?
N C17 C22 C2 -12.5(4) ?
C18 C17 C22 C2 167.1(2) ?
O2 C21 C22 C17 -178.7(3) ?
C20 C21 C22 C17 -0.5(4) ?
O2 C21 C22 C2 0.0(4) ?
C20 C21 C22 C2 178.1(2) ?
C3 C2 C22 C17 28.4(3) ?
C1 C2 C22 C17 -95.6(3) ?
C3 C2 C22 C21 -150.2(2) ?
C1 C2 C22 C21 85.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21132070
