2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-Perhydrobenzimidazole-1,3-diyl)bis(methylene)]diphenol
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 66 (2010) o931–; doi:10.1107/S1600536810009918

data_2225751
_publ_section_title
;
 2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-Perhydrobenzimidazole-1,3-diyl)bis(methylene)]diphenol
;
_journal_coeditor_code           TK2643
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o931
_journal_paper_doi               10.1107/S1600536810009918
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H26 N2 O2'
_chemical_formula_moiety         'C21 H26 N2 O2'
_chemical_formula_sum            'C21 H26 N2 O2'
_chemical_formula_weight         338.5
_chemical_name_systematic
;
2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-Perhydrobenzimidazole-
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'
_cell_angle_alpha                69.705(3)
_cell_angle_beta                 89.341(2)
_cell_angle_gamma                81.751(2)
_cell_formula_units_Z            2
_cell_length_a                   5.51770(10)
_cell_length_b                   12.0432(4)
_cell_length_c                   14.3752(4)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    120
_cell_measurement_theta_max      65.4313
_cell_measurement_theta_min      3.2735
_cell_volume                     885.92(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2009)'
_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    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, diffractometer with an Atlas
(Gemini ultra Cu) detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0067
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11989
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        65.8
_diffrn_reflns_theta_max         65.8
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.2370
_exptl_crystal_size_mid          0.2119
_exptl_crystal_size_min          0.1873
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.41
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    98
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0059
_refine_ls_shift/su_mean         0.0007
_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          0.1162
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2685
_reflns_number_total             3023
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            tk2643.cif
_cod_data_source_block           I
_cod_database_code               2225751
_cod_database_fobs_code          2225751