1-<i>n</i>-Decyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Ouzidan, Younes; Kandri Rodi, Y.; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o613–; doi:10.1107/S1600536811004399

data_2229568
_publ_section_title
;
 1-<i>n</i>-Decyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           ZS2093
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o613
_journal_paper_doi               10.1107/S1600536811004399
_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-<i>n</i>-decyl-5-nitro-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                106.504(2)
_cell_angle_beta                 98.545(2)
_cell_angle_gamma                96.809(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4933(2)
_cell_length_b                   10.3063(4)
_cell_length_c                   16.1655(6)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.7
_cell_volume                     855.21(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.309
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                1600
_reflns_number_total             2971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2093.cif
_cod_data_source_block           I
_cod_database_code               2229568
_cod_database_fobs_code          2229568