Isopropyl (3,4-dimethyl-5,5-dioxo-4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)acetate
Aslam, Sana; Ahmad, Matloob; Siddiqui, Hamid Latif; Parvez, Masood; Acta Crystallographica Section E 66 (2010) o2630–; doi:10.1107/S1600536810037797

data_2227538
_publ_section_title
;
 Isopropyl
 (3,4-dimethyl-5,5-dioxo-4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)acetate
;
_journal_coeditor_code           HB5643
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2630
_journal_paper_doi               10.1107/S1600536810037797
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H19 N3 O4 S'
_chemical_formula_moiety         'C16 H19 N3 O4 S'
_chemical_formula_sum            'C16 H19 N3 O4 S'
_chemical_formula_weight         349.40
_chemical_melting_point_gt       453
_chemical_melting_point_lt       455
_chemical_name_systematic
;
Isopropyl
2-(3,4-dimethyl-5,5-dioxo-4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-
2-yl)acetate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.4584(18)
_cell_angle_beta                 97.4870(13)
_cell_angle_gamma                95.9599(17)
_cell_formula_units_Z            2
_cell_length_a                   7.6370(2)
_cell_length_b                   8.5412(2)
_cell_length_c                   13.3096(4)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     844.69(4)
_computing_cell_refinement       '<i>HKL DENZO</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Hooft, 1998)'
_computing_data_reduction        '<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12392
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0415P)^2^+0.4374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3552
_reflns_number_total             3824
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            hb5643.cif
_cod_data_source_block           I
_cod_database_code               2227538
_cod_database_fobs_code          2227538