(<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetohydrazide
Fun, Hoong-Kun; Chia, Tze Shyang; Frank, Priya V.; Poojary, Mahesha; Kalluraya, Balakrishna; Acta Crystallographica Section E 68 (2012) o2988–o2989; doi:10.1107/S1600536812039621

data_2236394
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetohydrazide
;
_journal_coeditor_code           IS5195
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2988
_journal_page_last               o2989
_journal_paper_doi               10.1107/S1600536812039621
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H15 N5 O4'
_chemical_formula_moiety         'C14 H15 N5 O4'
_chemical_formula_sum            'C14 H15 N5 O4'
_chemical_formula_weight         317.31
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-2-(2-methyl-4-nitro-1<i>H</i>-
imidazol-1-yl)acetohydrazide
;
_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                84.919(2)
_cell_angle_beta                 87.353(2)
_cell_angle_gamma                84.6110(10)
_cell_formula_units_Z            2
_cell_length_a                   4.33660(10)
_cell_length_b                   12.9773(3)
_cell_length_c                   13.2138(3)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.31
_cell_volume                     736.90(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15663
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0518P)^2^+0.4960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3252
_reflns_number_total             4303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5195.cif
_cod_data_source_block           I
_cod_database_code               2236394
_cod_database_fobs_code          2236394