<i>N</i>'-(2-Chlorobenzylidene)-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)acetohydrazide
Ahmad, Matloob; Siddiqui, Hamid Latif; Khattak, Manzoor Iqbal; Ahmad, Saeed; Parvez, Masood; Acta Crystallographica Section E 67 (2011) o218–o219; doi:10.1107/S160053681005227X

data_2228787
_publ_section_title
;
 <i>N</i>'-(2-Chlorobenzylidene)-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)acetohydrazide
;
_journal_coeditor_code           JH2243
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o218
_journal_page_last               o219
_journal_paper_doi               10.1107/S160053681005227X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H18 Cl N5 O3 S'
_chemical_formula_moiety         'C20 H18 Cl N5 O3 S'
_chemical_formula_sum            'C20 H18 Cl N5 O3 S'
_chemical_formula_weight         443.90
_chemical_name_systematic
;
<i>N</i>'-(2-Chlorobenzylidene)-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)acetohydrazide
;
_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                71.2778(11)
_cell_angle_beta                 78.6837(13)
_cell_angle_gamma                70.4911(12)
_cell_formula_units_Z            4
_cell_length_a                   11.4881(2)
_cell_length_b                   12.7518(3)
_cell_length_c                   15.5690(4)
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2025.92(8)
_computing_cell_refinement       '<i>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</i> for Windows (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0610P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                5649
_reflns_number_total             7106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2243.cif
_cod_data_source_block           I
_cod_database_code               2228787
_cod_database_fobs_code          2228787