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_2019963
_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          'C38 H32 O3, 0.5C H Cl3'
_chemical_formula_moiety         'C38 H32 O3, 0.5(C H Cl3)'
_chemical_formula_sum            'C38.5 H32.5 Cl1.5 O3'
_chemical_formula_weight         596.32
_chemical_melting_point_gt       524
_chemical_melting_point_lt       525
_chemical_name_common
;
2,4-Bibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform semisolvate
;
_chemical_name_systematic
;
(4-Hydroxy-2,4,6-triphenylcyclohexane-1,3-diyl)bis(phenylmethanone)
chloroform hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                94.3850(10)
_cell_angle_beta                 97.2920(10)
_cell_angle_gamma                101.0740(10)
_cell_formula_units_Z            4
_cell_length_a                   12.3059(7)
_cell_length_b                   12.3943(7)
_cell_length_c                   20.4500(12)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.330
_cell_measurement_theta_min      2.4465
_cell_volume                     3019.9(3)
_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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35428
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         15042
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.9957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                11035
_reflns_number_total             15042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2554sup1.cif
_cod_data_source_block           mol-1
_cod_database_code               2019963
_cod_database_fobs_code          2019963
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              10641
_shelx_res_checksum              98820
_shelxl_version_number           2.014