1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide
Korzański, Artur; Wagner, Paweł; Kubicki, Maciej; Acta Crystallographica Section E 67 (2011) o2626–; doi:10.1107/S1600536811036609

data_2232125
_publ_section_title
;
 1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide
;
_journal_coeditor_code           ZK2021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2626
_journal_paper_doi               10.1107/S1600536811036609
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H9 Cl N4 O3'
_chemical_formula_moiety         'C11 H9 Cl N4 O3'
_chemical_formula_sum            'C11 H9 Cl N4 O3'
_chemical_formula_weight         280.67
_chemical_name_systematic
;
1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.680(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8417(14)
_cell_length_b                   7.3710(4)
_cell_length_c                   16.2467(10)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8370
_cell_measurement_theta_min      2.6400
_cell_volume                     2477.9(3)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2010)'
_computing_data_collection       'CrysAlisPro (Agilent, 2010)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2010)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0514P)^2^+1.4411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2185
_reflns_number_total             2702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zk2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C e2/c'
_cod_database_code               2232125
_cod_database_fobs_code          2232125