1-Decyl-6-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Ouzidan, Younes; Kandri Rodi, Youssef; Essassi, El Mokhtar; Luis, Santiago V.; Bolte, Michael; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o2937–; doi:10.1107/S1600536811041389

data_2232348
_publ_section_title
;
 1-Decyl-6-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           IM2324
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2937
_journal_paper_doi               10.1107/S1600536811041389
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H25 N3 O3'
_chemical_formula_moiety         'C17 H25 N3 O3'
_chemical_formula_sum            'C17 H25 N3 O3'
_chemical_formula_weight         319.40
_chemical_name_systematic
;
1-Decyl-6-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.481(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.9827(6)
_cell_length_b                   4.55881(9)
_cell_length_c                   29.3435(5)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    206(2)
_cell_measurement_theta_max      73.1406
_cell_measurement_theta_min      2.8399
_cell_volume                     4159.56(14)
_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      206(2)
_diffrn_detector_area_resol_mean 0.4051
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent SuperNova Dual (Cu at zero) Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20838
_diffrn_reflns_theta_full        73.30
_diffrn_reflns_theta_max         73.30
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;[CrysAlis PRO (Agilent, 2011)
based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
.
;
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                3475
_reflns_number_total             4129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2324.cif
_cod_data_source_block           I
_cod_original_cell_volume        4159.56(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232348
_cod_database_fobs_code          2232348