3-[Hydroxy(3-methoxyphenyl)methylidene]-2-(2-oxo-2-phenylethyl)-3,4-dihydro-2<i>H</i>-1λ^6^,2-benzothiazine-1,1,4-trione
Siddiqui, Hamid Latif; Ahmad, Matloob; Gul, Salman; Siddiqui, Waseeq Ahmad; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o978–o979; doi:10.1107/S1600536812009002

data_2234350
_publ_section_title
;
 3-[Hydroxy(3-methoxyphenyl)methylidene]-2-(2-oxo-2-phenylethyl)-3,4-dihydro-2<i>H</i>-1\l^6^,2-benzothiazine-1,1,4-trione
;
_journal_coeditor_code           PK2393
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o978
_journal_page_last               o979
_journal_paper_doi               10.1107/S1600536812009002
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H19 N O6 S'
_chemical_formula_moiety         'C24 H19 N O6 S'
_chemical_formula_sum            'C24 H19 N O6 S'
_chemical_formula_weight         449.46
_chemical_name_systematic
;
3-[Hydroxy(3-methoxyphenyl)methylidene]-2-(2-oxo-2-phenylethyl)-
3,4-dihydro-2<i>H</i>-1\l^6^,2-benzothiazine-1,1,4-trione
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9615(5)
_cell_length_b                   11.2633(3)
_cell_length_c                   19.5904(6)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3963.3(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8340
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0684
_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^)+10.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                3198
_reflns_number_total             4543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2393.cif
_cod_data_source_block           I
_cod_database_code               2234350
_cod_database_fobs_code          2234350