Crystal structure of <i>N</i>'-[2-(benzo[<i>d</i>]thiazol-2-yl)acetyl]-4-methylbenzenesulfonohydrazide
Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Jones, Peter G.; Acta Crystallographica Section E 73 (2017) 1041–1043; doi:10.1107/S2056989017008738

data_2242137
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[2-(benzo[<i>d</i>]thiazol-2-yl)acetyl]-4-methylbenzenesulfonohydrazide
;
_journal_coeditor_code           HG5489
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1041
_journal_page_last               1043
_journal_paper_doi               10.1107/S2056989017008738
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H15 N3 O3 S2'
_chemical_formula_moiety         'C16 H15 N3 O3 S2'
_chemical_formula_sum            'C16 H15 N3 O3 S2'
_chemical_formula_weight         361.43
_chemical_name_systematic
<i>N</i>'-[2-(Benzo[<i>d</i>]thiazol-2-yl)acetyl]-4-methylbenzenesulfonohydrazide
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.905(4)
_cell_angle_beta                 98.142(4)
_cell_angle_gamma                101.576(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3436(4)
_cell_length_b                   9.7591(5)
_cell_length_c                   10.8815(6)
_cell_measurement_reflns_used    13640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7750
_cell_measurement_theta_min      2.6290
_cell_volume                     846.59(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45592
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                4503
_reflns_number_total             5040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5489sup1.cif
_cod_data_source_block           I
_cod_database_code               2242137
_cod_database_fobs_code 2242137