<i>N</i>-(2-Chlorophenyl)-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Siddiqui, Waseeq Ahmad; Siddiqui, Hamid Latif; Azam, Muhammad; Parvez, Masood; Rizvi, Umar Farooq; Acta Crystallographica Section E 65 (2009) o2279–o2280; doi:10.1107/S1600536809033972

data_2223157
_publ_section_title
;<i>N</i>-(2-Chlorophenyl)-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide
;
_journal_coeditor_code           LH2886
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2279
_journal_page_last               o2280
_journal_paper_doi               10.1107/S1600536809033972
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H11 Cl N2 O4 S'
_chemical_formula_moiety         'C15 H11 Cl N2 O4 S'
_chemical_formula_sum            'C15 H11 Cl N2 O4 S'
_chemical_formula_weight         350.77
_chemical_melting_point_gt       491
_chemical_melting_point_lt       492
_chemical_name_systematic
;
<i>N</i>-(2-Chlorophenyl)-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide
1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.070(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.077(2)
_cell_length_b                   13.818(3)
_cell_length_c                   21.426(4)
_cell_measurement_reflns_used    12965
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     2960.8(10)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12965
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.032P)^2^+2.78P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                5711
_reflns_number_total             6732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2886.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223157
_cod_database_fobs_code          2223157