5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Ouzidan, Younes; Kandri Rodi, Youssef; Essassi, El Mokhtar; El Ammari, Lahcen; Fronczek, Frank R.; Venkatraman, Ramaiyer; Acta Crystallographica Section E 67 (2011) o669–; doi:10.1107/S1600536811005654

data_2229384
_publ_section_title
;
 5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           GK2342
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o669
_journal_paper_doi               10.1107/S1600536811005654
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H23 N3 O3'
_chemical_formula_moiety         'C16 H23 N3 O3'
_chemical_formula_sum            'C16 H23 N3 O3'
_chemical_formula_weight         305.37
_chemical_name_systematic
;
5-Nitro-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                74.275(9)
_cell_angle_beta                 79.727(6)
_cell_angle_gamma                83.410(8)
_cell_formula_units_Z            2
_cell_length_a                   5.4830(10)
_cell_length_b                   10.2092(15)
_cell_length_c                   14.746(3)
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.5
_cell_volume                     779.9(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.9
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.276
_refine_ls_extinction_coef       0.023(5)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0578P)^2^+0.1462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5183
_reflns_number_total             6349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2342.cif
_cod_data_source_block           I
_cod_database_code               2229384
_cod_database_fobs_code          2229384