1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Adardour, Mohamed; Loughzail, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam; Berraho, Moha; IUCrData 2 (2017) x170907–; doi:10.1107/S2414314617009075

data_1546662
_publ_section_title
;
 1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170907
_journal_paper_doi               10.1107/S2414314617009075
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C22 H21 N5 O'
_chemical_formula_moiety         'C22 H21 N5 O'
_chemical_formula_sum            'C22 H21 N5 O'
_chemical_formula_weight         371.434
_chemical_name_systematic
1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.076(7)
_cell_angle_beta                 82.558(7)
_cell_angle_gamma                70.917(8)
_cell_formula_units_Z            2
_cell_length_a                   8.5878(8)
_cell_length_b                   9.0603(8)
_cell_length_c                   12.8566(12)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.1
_cell_volume                     936.40(16)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5162
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.131
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0628P)^2^+0.6025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2866
_reflns_number_total             3592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4122sup1.cif
_cod_data_source_block           I
_cod_database_code               1546662
_cod_database_fobs_code          1546662
_shelx_hkl_checksum              46639
_shelx_res_checksum              60095