<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_2016388
_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           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                60.61(3)
_cell_angle_beta                 69.81(3)
_cell_angle_gamma                86.32(2)
_cell_formula_units_Z            2
_cell_length_a                   7.970(5)
_cell_length_b                   10.945(6)
_cell_length_c                   11.133(7)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.73
_cell_volume                     787.6(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0555P)^2^+0.159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2197
_reflns_number_total             3595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3109.cif
_cod_data_source_block           II
_cod_original_cell_volume        787.6(8)
_cod_database_code               2016388
_cod_database_fobs_code          2016388