6-(1-Hydroxy-2,2-diphenylethyl)-4,4-diphenyl-2-cyclohexen-1-one
Kumar, V.S. Senthil; Nangia, Ashwini; Acta Crystallographica Section C 56 (2000) 360–361; doi:10.1107/S010827019901553X

data_2010729
_publ_section_title
;
 6-(1-Hydroxy-2,2-diphenylethyl)-4,4-diphenyl-2-cyclohexen-1-one
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              360
_journal_page_last               361
_journal_paper_doi               10.1107/S010827019901553X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C32 H28 O2'
_chemical_formula_sum            'C32 H28 O2'
_chemical_formula_weight         444.54
_chemical_melting_point          457
_chemical_name_common
;
4,4-Diphenyl-6-(2,2-diphenyl-1-hydroxyethyl)-2-cyclohexen-1-one
;
_chemical_name_systematic
;
4,4-Diphenyl-6-(2,2-diphenyl-1-hydroxyethyl)-2-cyclohexen-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.4580(10)
_cell_angle_beta                 77.8290(10)
_cell_angle_gamma                74.1380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6111(9)
_cell_length_b                   11.5199(12)
_cell_length_c                   11.5621(12)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      1.9
_cell_volume                     1202.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976) and PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .939
_diffrn_measured_fraction_theta_max .939
_diffrn_measurement_device_type  '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     .71073
_diffrn_reflns_av_R_equivalents  .0163
_diffrn_reflns_av_sigmaI/netI    .0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10624
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .15
_refine_diff_density_max         .171
_refine_diff_density_min         -.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          .0495
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0929
_reflns_number_gt                3460
_reflns_number_total             4605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1380.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '457 K' was changed to '457' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '457 K' was changed to '457' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2010729
_cod_database_fobs_code          2010729