2,2-[(<i>E</i>)-3,3-Diphenylprop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2-en-1-one)
Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Cha, Joo Hwan; Sato, Hiroyasu; Acta Crystallographica Section E 67 (2011) o3407–; doi:10.1107/S1600536811048355

data_2232632
_publ_section_title
;
 2,2-[(<i>E</i>)-3,3-Diphenylprop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2-en-1-one)
;
_journal_coeditor_code           CV5195
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3407
_journal_paper_doi               10.1107/S1600536811048355
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H26 O4'
_chemical_formula_moiety         'C27 H26 O4'
_chemical_formula_sum            'C27 H26 O4'
_chemical_formula_weight         414.50
_chemical_name_systematic
;
2,2-[(<i>E</i>)-3,3-Diphenylprop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2-
en-1-one)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.7329(5)
_cell_length_b                   18.6106(9)
_cell_length_c                   24.6522(12)
_cell_measurement_reflns_used    22114
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.03
_cell_volume                     4465.4(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39377
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     256
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1198P)^2^+0.5762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                2954
_reflns_number_total             5084
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cv5195.cif
_cod_data_source_block           I
_cod_database_code               2232632
_cod_database_fobs_code          2232632