(Z)-Benzyl 2-(5-methyl-2-oxoindolin-3-ylidene)hydrazinecarbodithioate
Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P.; Mohammat, Mohd Fazli; Mohd Aluwi, Mohd Fadhlizil Fasihi; Jumali, Nor Saliyana; IUCrData 8 (2023) x230782–; doi:10.1107/S2414314623007824

data_1569865
_publ_section_title
;
 (Z)-Benzyl 2-(5-methyl-2-oxoindolin-3-ylidene)hydrazinecarbodithioate
;
_journal_coeditor_code           HB4449
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230782
_journal_paper_doi               10.1107/S2414314623007824
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C17 H15 N3 O S2'
_chemical_formula_moiety         'C17 H15 N3 O S2'
_chemical_formula_sum            'C17 H15 N3 O S2'
_chemical_formula_weight         341.44
_chemical_name_common
;
Benzyl (<i>Z</i>)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate
;
_chemical_name_systematic
;
(<i>Z</i>)-Benzyl 2-(5-methyl-2-oxoindolin-3-ylidene)hydrazinecarbodithioate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                95.442(2)
_cell_angle_beta                 99.527(2)
_cell_angle_gamma                90.360(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5733(2)
_cell_length_b                   8.0601(2)
_cell_length_c                   15.8280(4)
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    173
_cell_measurement_theta_max      65.9910
_cell_measurement_theta_min      2.8440
_cell_volume                     823.09(4)
_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
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0223
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        66.465
_diffrn_reflns_theta_max         66.465
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0626P)^2^+0.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2623
_reflns_number_total             2876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4449.cif
_cod_data_source_block           I
_cod_database_code               1569865
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              35719
_shelx_res_checksum              60558