2,2'-Dimethyl-5,5'-dipropan-2-yl-4,4'-(phenylmethylene)diphenol
Oubair, Ahmad; Fihi, Rachid; Majidi, Lhou; Azrour, Mohamed; Daran, Jean-Claude; Acta Crystallographica Section E 66 (2010) o2391–o2392; doi:10.1107/S1600536810033441

data_2227914
_publ_section_title
;
 2,2'-Dimethyl-5,5'-dipropan-2-yl-4,4'-(phenylmethylene)diphenol
;
_journal_coeditor_code           PV2319
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2391
_journal_page_last               o2392
_journal_paper_doi               10.1107/S1600536810033441
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H32 O2'
_chemical_formula_moiety         'C27 H32 O2'
_chemical_formula_sum            'C27 H32 O2'
_chemical_formula_weight         388.53
_chemical_name_systematic
;
2,2'-Dimethyl-5,5'-dipropan-2-yl-4,4'-(phenylmethylene)diphenol
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.913(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3775(7)
_cell_length_b                   24.6369(11)
_cell_length_c                   8.8687(6)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.6
_cell_volume                     2289.8(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w and \f 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10216
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.355
_refine_ls_extinction_coef       0.0197(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1792
_reflns_number_total             2838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2319.cif
_cod_data_source_block           I
_cod_original_cell_volume        2289.8(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2227914
_cod_database_fobs_code          2227914