2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)-<i>N</i>-(3-methoxybenzyl)acetamide
Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Aslam, Sana; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o3064–o3065; doi:10.1107/S1600536812040226

data_2236290
_publ_section_title
;
 2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)-<i>N</i>-(3-methoxybenzyl)acetamide
;
_journal_coeditor_code           HB6961
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3064
_journal_page_last               o3065
_journal_paper_doi               10.1107/S1600536812040226
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H22 N4 O4 S'
_chemical_formula_moiety         'C21 H22 N4 O4 S'
_chemical_formula_sum            'C21 H22 N4 O4 S'
_chemical_formula_weight         426.49
_chemical_name_systematic
;
2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-
<i>c</i>][1,2]benzothiazin-2-yl)-<i>N</i>-(3-methoxybenzyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.2080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.65410(10)
_cell_length_b                   25.8809(3)
_cell_length_c                   18.3892(2)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.68
_cell_measurement_theta_min      3.42
_cell_volume                     4115.68(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ' \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70993
_diffrn_reflns_theta_full        72.71
_diffrn_reflns_theta_max         72.71
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0486P)^2^+1.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6621
_reflns_number_total             7975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6961.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236290
_cod_database_fobs_code          2236290