Crystal structure of (<i>E</i>)-<i>N</i>'-benzylidene-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
Wang, Zhijun; Zhou, Chengyong; Yan, Lei; Wang, Jinglin; Acta Crystallographica Section E 70 (2014) o995–; doi:10.1107/S1600536814018054

data_2239893
_publ_contact_author
;
Wang, Jinglin
Department of Chemistry, Changzhi University,
Changzhi, Shanxi 046011
People's Republic of China
;
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>'-benzylidene-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
;
_journal_coeditor_code           BT6990
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o995
_journal_paper_doi               10.1107/S1600536814018054
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H12 N4 O3'
_chemical_formula_moiety         'C13 H12 N4 O3'
_chemical_formula_sum            'C13 H12 N4 O3'
_chemical_formula_weight         272.27
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-Benzylidene-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.409(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.030(3)
_cell_length_b                   11.900(3)
_cell_length_c                   8.331(2)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.012
_cell_measurement_theta_min      2.323
_cell_volume                     1286.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6283
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0571P)^2^+0.2921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                1382
_reflns_number_total             2248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6990sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1285.92(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239893
_cod_database_fobs_code          2239893