2-[2-(2-Chlorophenyl)-2-oxoethyl]-2,3-dihydro-1λ^6^,2-benzothiazole-1,1,3-trione
Sattar, Nazia; Siddiqui, Hamid Latif; Ahmad, Naveed; Hussain, Tanvir; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o2802–; doi:10.1107/S1600536812036653

data_2236441
_publ_section_title
;
 2-[2-(2-Chlorophenyl)-2-oxoethyl]-2,3-dihydro-1\l^6^,2-benzothiazole-1,1,3-trione
;
_journal_coeditor_code           LH5517
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2802
_journal_paper_doi               10.1107/S1600536812036653
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H10 Cl N O4 S'
_chemical_formula_moiety         'C15 H10 Cl N O4 S'
_chemical_formula_sum            'C15 H10 Cl N O4 S'
_chemical_formula_weight         335.75
_chemical_name_systematic
;
2-[2-(2-Chlorophenyl)-2-oxoethyl]-2,3-dihydro-1\l^6^,2-benzothiazole-
1,1,3-trione
;
_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
_cell_angle_alpha                109.0462(14)
_cell_angle_beta                 96.5998(14)
_cell_angle_gamma                93.4671(11)
_cell_formula_units_Z            4
_cell_length_a                   7.4933(2)
_cell_length_b                   13.9702(3)
_cell_length_c                   14.5844(3)
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1425.77(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12676
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0289P)^2^+1.9353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5465
_reflns_number_total             6602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5517.cif
_cod_data_source_block           I
_cod_database_code               2236441
_cod_database_fobs_code          2236441