6-Bromo-1-methyl-4-[2-(4-methylbenzylidene)hydrazinylidene]-3<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione
Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Acta Crystallographica Section E 67 (2011) o2092–; doi:10.1107/S1600536811028406

data_2231265
_publ_section_title
;
 6-Bromo-1-methyl-4-[2-(4-methylbenzylidene)hydrazinylidene]-3<i>H</i>-2\l^6^,1-benzothiazine-2,2-dione
;
_journal_coeditor_code           PV2429
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2092
_journal_paper_doi               10.1107/S1600536811028406
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H16 Br N3 O2 S'
_chemical_formula_moiety         'C17 H16 Br N3 O2 S'
_chemical_formula_sum            'C17 H16 Br N3 O2 S'
_chemical_formula_weight         406.30
_chemical_name_systematic
6-Bromo-1-methyl-4-[2-(4-methylbenzylidene)hydrazinylidene]-3<i>H</i>-2\l^6^,1-benzothiazine-2,2-dione
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.807(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1077(6)
_cell_length_b                   6.8328(4)
_cell_length_c                   14.1765(9)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.25
_cell_volume                     876.00(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10166
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.5042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details 'Flack (1983), 1771 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2881
_reflns_number_total             4119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2429.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231265
_cod_database_fobs_code          2231265