(<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzenesulfonamide
Watkins, Sydney M.; Hagen, Timothy J.; Perkins, Timothy S.; Zheng, Chong; IUCrData 2 (2017) x170865–; doi:10.1107/S2414314617008653

data_1546687
_publ_section_title
;
 (<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzenesulfonamide
;
_journal_coeditor_code           WM4046
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170865
_journal_paper_doi               10.1107/S2414314617008653
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H12 Cl2 N2 O4 S3'
_chemical_formula_moiety         'C19 H12 Cl2 N2 O4 S3'
_chemical_formula_sum            'C19 H12 Cl2 N2 O4 S3'
_chemical_formula_weight         499.39
_chemical_name_systematic
(<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                87.747(2)
_cell_angle_beta                 81.840(2)
_cell_angle_gamma                87.849(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1330(9)
_cell_length_b                   8.1155(11)
_cell_length_c                   17.798(2)
_cell_measurement_reflns_used    906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2
_cell_volume                     1018.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD PLATFORM'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7549
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.2643
_exptl_absorpt_correction_T_min  0.1863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       fragment
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.6375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3301
_reflns_number_total             3530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4046sup1.cif
_cod_data_source_block           I
_cod_database_code               1546687
_cod_database_fobs_code          1546687
_shelx_hkl_checksum              18549
_shelx_res_checksum              23359