4-Benzoyloxy-2-methyl-<i>N</i>-(2-pyridyl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Tatiana N. Drebushchak; Natalia N. Pankrushina; Tatiana P. Shakhtshneider; Svetlana A. Apenina; Acta Crystallographica Section C 62 (2006) o429–o431; doi:10.1107/S0108270106020567

data_2015400
_publ_section_title
;4-Benzoyloxy-2-methyl-<i>N</i>-(2-pyridyl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide
;
_journal_coeditor_code           AV3014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o429
_journal_page_last               o431
_journal_paper_doi               10.1107/S0108270106020567
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H17 N3 O5 S'
_chemical_formula_moiety         'C22 H17 N3 O5 S'
_chemical_formula_sum            'C22 H17 N3 O5 S'
_chemical_formula_weight         435.46
_chemical_name_common            'Piroxicam Benzoate'
_chemical_name_systematic
;
4-Benzoyloxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide
1,1-dioxide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'X-RED, SHELXL-97, WinGX'
_cell_angle_alpha                90
_cell_angle_beta                 111.463(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.106(3)
_cell_length_b                   16.5606(16)
_cell_length_c                   12.0351(18)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.0
_cell_volume                     2060.0(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), PowderCell (Kraus & Nolze,
1999)
and MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999), SHELXL97 and X-RED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Stoe Stadi04 four-circle'
_diffrn_measurement_method
; Scan width (\w) = 1.40 - 1.70, scan ratio 2\q:\w = 1.00
  I(Net) and \s(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9810
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0353P)^2^+0.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2544
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015400
_cod_database_fobs_code          2015400