Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P.; IUCrData 9 (2024) x240787–; doi:10.1107/S2414314624007879

data_1572377
_publ_section_title
;
 Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
;
_journal_coeditor_code           HB4481
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240787
_journal_paper_doi               10.1107/S2414314624007879
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C10 H8 Br N3 O S2'
_chemical_formula_moiety         'C10 H8 Br N3 O S2'
_chemical_formula_sum            'C10 H8 Br N3 O S2'
_chemical_formula_weight         330.22
_chemical_name_systematic
;
Methyl 2-[(<i>Z</i>)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.141(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6331(3)
_cell_length_b                   7.5726(3)
_cell_length_c                   24.6985(10)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.3340
_cell_measurement_theta_min      3.6090
_cell_volume                     1230.98(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'AFC11: Quarter \c 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.341
_diffrn_reflns_theta_min         6.117
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    7.626
_exptl_absorpt_correction_T_max  0.11398
_exptl_absorpt_correction_T_min  0.02538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPr; Rigaku OD, 2023)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+4.1265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                1869
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4481.cif
_cod_data_source_block           I
_cod_database_code               1572377
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              52334
_shelx_res_checksum              75660