<i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</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; Kučeraková, Monika; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o217–; doi:10.1107/S1600536813000305

data_2237287
_publ_section_title
;
 <i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</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           BX2435
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o217
_journal_paper_doi               10.1107/S1600536813000305
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H24 F2 N2 O2'
_chemical_formula_moiety         'C21 H24 F2 N2 O2'
_chemical_formula_sum            'C21 H24 F2 N2 O2'
_chemical_formula_weight         374.4
_chemical_name_systematic
;
<i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</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           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4029(4)
_cell_length_b                   18.7822(4)
_cell_length_c                   6.1639(2)
_cell_measurement_reflns_used    19583
_cell_measurement_temperature    120.0(5)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.69
_cell_volume                     1783.22(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       \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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            40310
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3942
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    91
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0009
_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          0.0753
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2984
_reflns_number_total             3177
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2435.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -2ac -2n'
_cod_database_code               2237287
_cod_database_fobs_code          2237287