1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide
Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof; Acta Crystallographica Section E 69 (2013) o1337–o1338; doi:10.1107/S1600536813020497

data_2238343
_publ_section_title
;
 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1337
_journal_page_last               o1338
_journal_paper_doi               10.1107/S1600536813020497
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H11 Br N4 O S'
_chemical_formula_moiety         'C15 H11 Br N4 O S'
_chemical_formula_sum            'C15 H11 Br N4 O S'
_chemical_formula_weight         375.25
_chemical_name_common            5-Bromoisatin-3-(4-phenyl)thiosemicarbazone
_chemical_name_systematic
;
1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide
;
_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                 91.272(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6882(3)
_cell_length_b                   18.4086(9)
_cell_length_c                   14.4668(10)
_cell_measurement_reflns_used    13698
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.62
_cell_volume                     1514.47(15)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_reduction        '<i>X-RED32</i> (Stoe & Cie, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13502
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.6772
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.108
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.4796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2235
_reflns_number_total             2903
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238343
_cod_database_fobs_code          2238343