2-(3,4-Dimethoxyphenyl)-1<i>H</i>-benzimidazole
Khalaji, Aliakbar Dehno; Foroghnia, Alireza; Khalilzadeh, Mohammad Ali; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o3255–; doi:10.1107/S1600536811046897

data_2232716
_publ_section_title
;
 2-(3,4-Dimethoxyphenyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           HB6490
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3255
_journal_paper_doi               10.1107/S1600536811046897
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 N2 O2'
_chemical_formula_moiety         'C15 H14 N2 O2'
_chemical_formula_sum            'C15 H14 N2 O2'
_chemical_formula_weight         254.3
_chemical_name_systematic
;
2-(3,4-Dimethoxyphenyl)-1<i>H</i>-benzimidazole
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2274(8)
_cell_length_b                   15.0109(9)
_cell_length_c                   9.2681(3)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      2.94
_cell_volume                     1283.74(14)
_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    'SIR2002 (Burla <i>et al.</i>, 2003)'
_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 diffractometer with an Atlas (Gemini ultra Cu) detector'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12506
_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        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.3153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    54
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0027
_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          0.0705
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1919
_reflns_number_total             1982
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb6490.cif
_cod_data_source_block           I
_cod_database_code               2232716
_cod_database_fobs_code          2232716