5-Chloro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Kandri Rodi, Youssef; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar; Luis, Santiago V.; Bolte, Michael; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o3340–o3341; doi:10.1107/S1600536811047829

data_2232790
_publ_section_title
;
 5-Chloro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           IM2336
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3340
_journal_page_last               o3341
_journal_paper_doi               10.1107/S1600536811047829
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H23 Cl N2 O'
_chemical_formula_moiety         'C16 H23 Cl N2 O'
_chemical_formula_sum            'C16 H23 Cl N2 O'
_chemical_formula_weight         294.81
_chemical_name_systematic
;
5-Chloro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.807(3)
_cell_angle_beta                 86.612(2)
_cell_angle_gamma                80.709(2)
_cell_formula_units_Z            4
_cell_length_a                   5.51441(17)
_cell_length_b                   15.6507(4)
_cell_length_c                   20.0540(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1622.59(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Agilent SuperNova Dual (Cu at zero) Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31859
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         73.45
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.322
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.6580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                5705
_reflns_number_total             6416
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            im2336.cif
_cod_data_source_block           I
_cod_original_cell_volume        1622.59(8)
_cod_database_code               2232790
_cod_database_fobs_code          2232790