3-[(3-Ethyl-1-methyl-4-nitro-1<i>H</i>-pyrazol-5-yl)carbonyl]-1<i>H</i>-benzimidazole
Cheng-Xia Tan; Na-Bo Sun; De-Long Shen; Jian-Quan Weng; Acta Crystallographica Section E 62 (2006) o3017–o3018; doi:10.1107/S1600536806023373

data_2209557
_publ_section_title
3-[(3-Ethyl-1-methyl-4-nitro-1<i>H</i>-pyrazol-5-yl)carbonyl]-1<i>H</i>-benzimidazole
_journal_coeditor_code           IS2040
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3017
_journal_page_last               o3018
_journal_paper_doi               10.1107/S1600536806023373
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H13 N5 O3'
_chemical_formula_moiety         'C14 H13 N5 O3'
_chemical_formula_sum            'C14 H13 N5 O3'
_chemical_formula_weight         299.29
_chemical_name_systematic
;
3-[(3-Ethyl-1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]-1H-benzimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.595(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.442(4)
_cell_length_b                   7.873(4)
_cell_length_c                   17.380(5)
_cell_measurement_reflns_used    10836
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1399.6(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR;  Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
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_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0021F~o~^2^ + \s(Fo^2^)]/(4F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2413
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_reflns_threshold_expression     F^2^>2\s(F^2^)
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_cod_original_cell_volume        1399.7(10)
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