<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide dimethyl sulfoxide solvate
Zia-ur-Rehman, Muhammad; Choudary, Jamil Anwar; Elsegood, Mark R. J.; Siddiqui, Hamid Latif; Weaver, George W.; Acta Crystallographica Section E 63 (2007) o4215–o4216; doi:10.1107/S1600536807047058

data_2216143
_publ_section_title
;<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide dimethyl sulfoxide solvate
;
_journal_coeditor_code           SK3158
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4215
_journal_page_last               o4216
_journal_paper_doi               10.1107/S1600536807047058
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H13 N3 O5 S, C2 H6 O S'
_chemical_formula_moiety         'C16 H13 N3 O5 S, C2 H6 O S'
_chemical_formula_sum            'C18 H19 N3 O6 S2'
_chemical_formula_weight         437.48
_chemical_name_systematic
;
<i>N</i>-[2-(Aminocarbonyl)phenyl]-4-hydroxy-2<i>H</i>-1,2-benzothiazine-
3-carboxamide 1,1-dioxide dimethyl sulfoxide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom except NH & OH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.499(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8314(5)
_cell_length_b                   9.1405(5)
_cell_length_c                   24.5041(14)
_cell_measurement_reflns_used    10921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.32
_cell_volume                     1965.34(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000) and local programs'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16737
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0437P)^2^+0.9251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                4123
_reflns_number_total             4713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216143
_cod_database_fobs_code          2216143