<i>N</i>-Paranitrophénylhydrazono-α-(2-méthylbenzimidazol-1-yl)glyoxylate d'éthyle
Boudina, Aicha; Baouid, Abdesselam; Driss, Mohamed; Soumhi, El Hassane; Acta Crystallographica Section E 67 (2011) o1569–; doi:10.1107/S1600536811022148

data_2230740
_publ_section_title
;
 <i>N</i>-Paranitroph\'enylhydrazono-\a-(2-m\'ethylbenzimidazol-1-yl)glyoxylate
 d'\'ethyle
;
_journal_coeditor_code           IS2730
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1569
_journal_paper_doi               10.1107/S1600536811022148
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H17 N5 O4'
_chemical_formula_moiety         'C18 H17 N5 O4'
_chemical_formula_sum            'C18 H17 N5 O4'
_chemical_formula_weight         367.37
_chemical_name_systematic
;
Ethyl 2-(2-methyl-1<i>H</i>-benzimidazol-1-yl)-2-[2-(4-
nitrophenyl)hydrazinylidene]ethanoate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.44(2)
_cell_angle_beta                 80.67(3)
_cell_angle_gamma                76.80(2)
_cell_formula_units_Z            4
_cell_length_a                   8.269(3)
_cell_length_b                   11.523(2)
_cell_length_c                   19.853(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1817.3(9)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9121
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0566P)^2^+0.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4441
_reflns_number_total             7912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2730.cif
_cod_data_source_block           I
_cod_database_code               2230740
_cod_database_fobs_code          2230740