Ethyl 1-benzyl-2-(3-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
Kumar, S. Madan; Manasa, D.; Kumar, Vasantha; Poojary, Boja; Byrappa, K.; Abdoh, M. M. M.; IUCrData 1 (2016) x161068–; doi:10.1107/S2414314616010683

data_1543662
_publ_section_title
;
 Ethyl 1-benzyl-2-(3-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
;
_journal_coeditor_code           HB4064
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161068
_journal_paper_doi               10.1107/S2414314616010683
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C23 H19 Cl N2 O2'
_chemical_formula_moiety         'C23 H19 Cl N2 O2'
_chemical_formula_sum            'C23 H19 Cl N2 O2'
_chemical_formula_weight         390.85
_chemical_name_systematic
;
Ethyl 1-benzyl-2-(3-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.952(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.145(3)
_cell_length_b                   9.878(2)
_cell_length_c                   18.355(4)
_cell_measurement_reflns_used    4498
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2015.9(8)
_computing_cell_refinement
;
CrystalClear SM Expert (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear SM Expert (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear SM Expert (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14125
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.021
_diffrn_standards_number         4498
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.0114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                2287
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4064sup1.cif
_cod_data_source_block           I
_cod_database_code               1543662
_cod_database_fobs_code          1543662
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              5643
_shelx_res_checksum              3240