1-Nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Ouzidan, Younes; Kandri Rodi, Youssef; Butcher, Raymond J.; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o283–; doi:10.1107/S1600536810054164

data_2229022
_publ_section_title
;
 1-Nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           DN2641
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o283
_journal_paper_doi               10.1107/S1600536810054164
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H24 N2 O'
_chemical_formula_moiety         'C16 H24 N2 O'
_chemical_formula_sum            'C16 H24 N2 O'
_chemical_formula_weight         260.37
_chemical_name_systematic
;
1-Nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.543(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0230(10)
_cell_length_b                   5.4585(2)
_cell_length_c                   16.5708(9)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.66
_cell_measurement_theta_min      5.34
_cell_volume                     1470.88(15)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4966
_diffrn_reflns_theta_full        67.66
_diffrn_reflns_theta_max         67.66
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0758P)^2^+0.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2073
_reflns_number_total             2656
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dn2641.cif
_cod_data_source_block           I
_cod_original_cell_volume        1470.86(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229022
_cod_database_fobs_code          2229022