<i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o1057–o1058; doi:10.1107/S1600536813015092

data_2238247
_publ_section_title
;
 <i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
;
_journal_coeditor_code           SJ5324
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1057
_journal_page_last               o1058
_journal_paper_doi               10.1107/S1600536813015092
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H30 N2 O4'
_chemical_formula_moiety         'C23 H30 N2 O4'
_chemical_formula_sum            'C23 H30 N2 O4'
_chemical_formula_weight         398.5
_chemical_name_systematic
<i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4135(3)
_cell_length_b                   11.4099(6)
_cell_length_c                   27.8249(14)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      4.18
_cell_volume                     2036.15(18)
_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
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i> 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5920
_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        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.2995
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       18E2(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    114
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.0136
_refine_ls_shift/su_mean         0.0005
_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          0.0750
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3103
_reflns_number_total             3491
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj5324.cif
_cod_data_source_block           I
_cod_database_code               2238247
_cod_database_fobs_code          2238247