4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[(3a<i>R</i>,7a<i>R</i>/3a<i>S</i>,7a<i>S</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; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2131–; doi:10.1107/S1600536811028960

data_2231106
_publ_section_title
;
 4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[(3a<i>R</i>,7a<i>R</i>/3a<i>S</i>,7a<i>S</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           GO2020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2131
_journal_paper_doi               10.1107/S1600536811028960
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H32 Cl2 N2 O2'
_chemical_formula_moiety         'C25 H32 Cl2 N2 O2'
_chemical_formula_sum            'C25 H32 Cl2 N2 O2'
_chemical_formula_weight         463.4
_chemical_melting_point          498
_chemical_name_systematic
;
4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[(3a<i>R</i>,7a<i>R</i>/3a<i>S</i>,
7a<i>S</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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.892(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6512(7)
_cell_length_b                   9.6962(3)
_cell_length_c                   14.4423(6)
_cell_measurement_reflns_used    23197
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3.09
_cell_volume                     2303.73(15)
_computing_cell_refinement       'CrysalisPro (Agilent, 2010)'
_computing_data_collection       'CrysalisPro  (Agilent, 2010)'
_computing_data_reduction        'CrysalisPro (Agilent, 2010)'
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  'Jana2006 (Pet\<r\'i\<cek et al., 2006)'
_computing_structure_refinement  'Jana2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with Atlas Gemini detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0062
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32618
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.21
_diffrn_reflns_theta_max         67.21
_diffrn_reflns_theta_min         5.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2010)'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.54
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    61
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.0099
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1979
_reflns_number_total             2054
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            go2020.cif
_cod_data_source_block           I
_cod_database_code               2231106
_cod_database_fobs_code          2231106