Crystal structure of ethyl 2-(1<i>H</i>-benzimidazol-2-yl)-2-[2-(4-nitrophenyl)hydrazinylidene]acetate
Loughzail, Mohamed; Baouid, Abdesselam; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha; Acta Crystallographica Section E 71 (2015) o236–o237; doi:10.1107/S2056989015004818

data_2240499
_publ_section_title
;
 Crystal structure of ethyl
 2-(1<i>H</i>-benzimidazol-2-yl)-2-[2-(4-nitrophenyl)hydrazinylidene]acetate
;
_journal_coeditor_code           IM2461
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o236
_journal_page_last               o237
_journal_paper_doi               10.1107/S2056989015004818
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H15 N5 O4'
_chemical_formula_moiety         'C17 H15 N5 O4'
_chemical_formula_sum            'C17 H15 N5 O4'
_chemical_formula_weight         353.34
_chemical_name_systematic
'Ethyl 2-(1<i>H</i>-benzimidazol-2-yl)-2-[2-(4-nitrophenyl)hydrazinylidene]acetate'
_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                90.000(5)
_cell_angle_beta                 99.060(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.877(5)
_cell_length_b                   5.874(5)
_cell_length_c                   21.988(5)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.7
_cell_volume                     1642.4(16)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick,2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick,2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24995
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0471P)^2^+0.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2562
_reflns_number_total             3362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2461sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240499
_cod_database_fobs_code          2240499