A structural study of (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol
Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Ananyev, Ivan V.; Minyaeva, Tatyana V.; Mikhaylyev, Timofey A.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615009857

data_2019964
_publ_section_title
;
 A structural study of
 (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol
 chloroform hemisolvate and
 (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol
;
_journal_coeditor_code           BG2554
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615009857
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C40 H36 O5'
_chemical_formula_moiety         'C40 H36 O5'
_chemical_formula_sum            'C40 H36 O5'
_chemical_formula_weight         596.69
_chemical_name_common
;
2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexanol
;
_chemical_name_systematic
(4-Hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl)bis(phenylmethanone)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6530(3)
_cell_length_b                   12.0003(2)
_cell_length_c                   19.1982(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.84
_cell_measurement_theta_min      4.61
_cell_volume                     3145.43(11)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41259
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.834
_diffrn_reflns_theta_min         3.683
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.4669
_exptl_absorpt_correction_T_min  0.2551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2368 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.8854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                5281
_reflns_number_total             5520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2554sup1.cif
_cod_data_source_block           mol-2
_cod_original_cell_volume        3145.44(11)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               2019964
_cod_database_fobs_code          2019964
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.880
_shelx_hkl_checksum              70856
_shelx_res_checksum              34350
_shelxl_version_number           2.014