<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Arshad, Muhammad Nadeem; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah; Acta Crystallographica Section E 65 (2009) o2596–; doi:10.1107/S1600536809038951

data_2223310
_publ_section_title
;<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2-methyl-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide
;
_journal_coeditor_code           BT5073
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2596
_journal_paper_doi               10.1107/S1600536809038951
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H15 N3 O5 S'
_chemical_formula_moiety         'C17 H15 N3 O5 S'
_chemical_formula_sum            'C17 H15 N3 O5 S'
_chemical_formula_weight         373.38
_chemical_name_systematic
'<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2-methyl-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1377(6)
_cell_length_b                   7.0515(6)
_cell_length_c                   29.069(2)
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.52
_cell_volume                     1657.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0335P)^2^+9.427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3011
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223310
_cod_database_fobs_code          2223310