Ethyl 2-[3-(3,5-Dinitrobenzoyl)thioureido]benzoate
Saeed, Sohail; Rashid, Naghmana; Bhatti, Moazzam H.; Wong, Wing-Tak; Acta Crystallographica Section E 67 (2011) o1114–; doi:10.1107/S1600536811012918

data_2230180
_publ_section_title
;
 Ethyl 2-[3-(3,5-Dinitrobenzoyl)thioureido]benzoate
;
_journal_coeditor_code           XU5177
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1114
_journal_paper_doi               10.1107/S1600536811012918
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H14 N4 O7 S'
_chemical_formula_moiety         'C17 H14 N4 O7 S'
_chemical_formula_sum            'C17 H14 N4 O7 S'
_chemical_formula_weight         418.38
_chemical_name_systematic
;
Ethyl 2-[3-(3,5-Dinitrobenzoyl)thioureido]benzoate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 101.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7264(19)
_cell_length_b                   16.617(3)
_cell_length_c                   9.9630(16)
_cell_measurement_reflns_used    6458
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.09
_cell_volume                     1902.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4944
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.241
_refine_ls_abs_structure_details 'Flack (1983), 1340 Friedel pairs'
_refine_ls_abs_structure_Flack   0.39(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0536P)^2^+0.3273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2727
_reflns_number_total             3011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5177.cif
_cod_data_source_block           I
_cod_original_cell_volume        1902.3(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2230180
_cod_database_fobs_code          2230180