2-[1-(4-Bromo-phen-yl)-3-hy-droxy-3-(4-meth-oxy-phen-yl)prop-yl]cyclo-hexa-nol.
Celik, Ismail; Akkurt, Mehmet; Gezegen, Hayreddin; Uremiş, Muhammed M; Duteanu, Narcis; Acta crystallographica. Section E, Structure reports online 69 (2013) o1091–2; doi:10.1107/S1600536813015869

data_2311156
_publ_section_title
;
 2-[1-(4-Bromo-phen-yl)-3-hy-droxy-3-(4-meth-oxy-phen-yl)prop-yl]cyclo-hexa-nol.
;
_journal_coeditor_code           SJ5331
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1091
_journal_page_last               2
_journal_paper_doi               10.1107/S1600536813015869
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H27 Br O3'
_chemical_formula_moiety         'C22 H27 Br O3'
_chemical_formula_sum            'C22 H27 Br O3'
_chemical_formula_weight         419.34
_chemical_name_systematic
;
2-[1-(4-Bromophenyl)-3-hydroxy-3-(4-methoxyphenyl)propyl]cyclohexanol
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 133.032(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2993(14)
_cell_length_b                   10.9282(5)
_cell_length_c                   22.3632(11)
_cell_measurement_reflns_used    538
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      1.79
_cell_volume                     4162.2(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2036
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4301
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'[X-RED32 (Stoe & Cie, 2002) and XABS2 (Parkin <i>et al.</i>, 1995)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0676
_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/[\s^2^(Fo^2^)+(0.0945P)^2^+0.8672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                2327
_reflns_number_total             4301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5331sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311156