3,4-Dimethyl-2-(2-oxo-2-phenylethyl)-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazine-5,5-dione
Aslam, Sana; Siddiqui, Hamid Latif; Ahmad, Matloob; Bukhari, Iftikhar Hussain; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o502–; doi:10.1107/S1600536812002188

data_2233586
_publ_section_title
;
 3,4-Dimethyl-2-(2-oxo-2-phenylethyl)-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazine-5,5-dione
;
_journal_coeditor_code           PK2383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_paper_doi               10.1107/S1600536812002188
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H17 N3 O3 S'
_chemical_formula_moiety         'C19 H17 N3 O3 S'
_chemical_formula_sum            'C19 H17 N3 O3 S'
_chemical_formula_weight         367.42
_chemical_name_systematic
;
3,4-Dimethyl-2-(2-oxo-2-phenylethyl)-2<i>H</i>,4<i>H</i>-
pyrazolo[4,3-<i>c</i>][1,2]benzothiazine-5,5-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.380(6)
_cell_length_b                   11.141(4)
_cell_length_c                   14.996(5)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3500(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      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0250P)^2^+10.0879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                2847
_reflns_number_total             3970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2383.cif
_cod_data_source_block           I
_cod_original_cell_volume        3500.1(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233586
_cod_database_fobs_code          2233586