2-(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2-yl)-1-phenylethanone
Sattar, Nazia; Siddiqui, Hamid Latif; Bukhari, Syed Iftikhar Hussain; Ahmad, Matloob; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o92–; doi:10.1107/S1600536811052615

data_2233319
_publ_section_title
;
 2-(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1\l^6^,2-benzothiazin-2-yl)-1-phenylethanone
;
_journal_coeditor_code           WN2461
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o92
_journal_paper_doi               10.1107/S1600536811052615
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H17 N O5 S'
_chemical_formula_moiety         'C23 H17 N O5 S'
_chemical_formula_sum            'C23 H17 N O5 S'
_chemical_formula_weight         419.44
_chemical_name_systematic
;
2-(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1\l^6^,2-benzothiazin-2-yl)-
1-phenylethanone
;
_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                101.920(2)
_cell_angle_beta                 101.423(2)
_cell_angle_gamma                90.484(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5458(2)
_cell_length_b                   10.9169(4)
_cell_length_c                   12.0924(4)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     954.08(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0313P)^2^+0.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3706
_reflns_number_total             4362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2461.cif
_cod_data_source_block           I
_cod_database_code               2233319
_cod_database_fobs_code          2233319