<i>N</i>-(<i>X</i>-Chlorophenyl)-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide (with <i>X</i> = 2 and 4)
Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Tariq, Muhammad Ilyas; Siddiqui, Hamid Latif; Parvez, Masood; Acta Crystallographica Section C 64 (2008) o4–o6; doi:10.1107/S0108270107059173

data_2016387
_publ_section_title
;<i>N</i>-(<i>X</i>-Chlorophenyl)-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide (with <i>X</i> = 2 and 4)
;
_journal_coeditor_code           GZ3109
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o4
_journal_page_last               o6
_journal_paper_doi               10.1107/S0108270107059173
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H13 Cl N2 O4 S'
_chemical_formula_moiety         'C16 H13 Cl N2 O4 S'
_chemical_formula_sum            'C16 H13 Cl N2 O4 S'
_chemical_formula_weight         364.79
_chemical_name_systematic
;
N-(2-chlorophenyl)-4-hydroxy-2-methyl-2H-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                 106.630(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.750(2)
_cell_length_b                   28.588(7)
_cell_length_c                   7.5190(10)
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.85
_cell_volume                     1596.2(6)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6588
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0343
_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^)+(0.038P)^2^+0.84P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3003
_reflns_number_total             3610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016387
_cod_database_fobs_code          2016387