4,4'-Di-<i>tert</i>-butyl-2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2923–; doi:10.1107/S1600536811039171

data_2232168
_publ_section_title
;
 4,4'-Di-<i>tert</i>-butyl-2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
;
_journal_coeditor_code           BT5652
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2923
_journal_paper_doi               10.1107/S1600536811039171
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H42 N2 O2'
_chemical_formula_moiety         'C29 H42 N2 O2'
_chemical_formula_sum            'C29 H42 N2 O2'
_chemical_formula_weight         450.65
_chemical_name_systematic
;
4,4'-Di-<i>tert</i>-butyl-2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-
octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.942(3)
_cell_angle_beta                 95.737(3)
_cell_angle_gamma                98.041(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2383(2)
_cell_length_b                   14.2296(5)
_cell_length_c                   15.6530(6)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      67.1638
_cell_measurement_theta_min      2.9651
_cell_volume                     1308.87(8)
_computing_cell_refinement       'Crysalis PRO (Agilent, 2011)'
_computing_data_collection       'Crysalis PRO (Agilent, 2011)'
_computing_data_reduction        'Crysalis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini Ultra'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28373
_diffrn_reflns_theta_full        67.27
_diffrn_reflns_theta_max         67.27
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.2230
_exptl_crystal_size_mid          0.0953
_exptl_crystal_size_min          0.0746
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3632
_reflns_number_total             4676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5652.cif
_cod_data_source_block           I
_cod_database_code               2232168
_cod_database_fobs_code          2232168