1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; Oliveira, Adriano B.; Acta Crystallographica Section E 69 (2013) o1251–o1252; doi:10.1107/S1600536813018564

data_2238397
_publ_section_title
;
 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1251
_journal_page_last               o1252
_journal_paper_doi               10.1107/S1600536813018564
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H7 Br N4 O S'
_chemical_formula_moiety         'C9 H7 Br N4 O S'
_chemical_formula_sum            'C9 H7 Br N4 O S'
_chemical_formula_weight         299.16
_chemical_name_common            5-Bromoisatin-3-thiosemicarbazone
_chemical_name_systematic
;
1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0185(2)
_cell_length_b                   14.6418(8)
_cell_length_c                   18.8276(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1107.78(10)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_reduction        '<i>XRED32</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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7791
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.551
_refine_ls_abs_structure_details 'Flack (1983), 951 Friedel  pairs'
_refine_ls_abs_structure_Flack   -0.015(13)
_refine_ls_extinction_coef       0.0123(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0516P)^2^+0.9296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2106
_reflns_number_total             2405
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2109.cif
_cod_data_source_block           I
_cod_database_code               2238397