6-Bromo-4-(2-cyclohexylidenehydrazin-1-ylidene)-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine
Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Safder, Muhammad; Haider, Zeeshan; Acta Crystallographica Section E 68 (2012) o2088–o2089; doi:10.1107/S1600536812025123

data_2235511
_publ_section_title
;
 6-Bromo-4-(2-cyclohexylidenehydrazin-1-ylidene)-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2\l^6^,1-benzothiazine
;
_journal_coeditor_code           IM2384
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2088
_journal_page_last               o2089
_journal_paper_doi               10.1107/S1600536812025123
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H18 Br N3 O2 S'
_chemical_formula_moiety         'C15 H18 Br N3 O2 S'
_chemical_formula_sum            'C15 H18 Br N3 O2 S'
_chemical_formula_weight         384.29
_chemical_name_systematic
6-Bromo-4-(2-cyclohexylidenehydrazin-1-ylidene)-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2\l^6^,1-benzothiazine
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.6250(10)
_cell_angle_beta                 91.525(3)
_cell_angle_gamma                102.879(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9357(2)
_cell_length_b                   11.2614(3)
_cell_length_c                   15.8263(3)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.63
_cell_volume                     1604.85(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.7202
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                4380
_reflns_number_total             7939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1  '
_cod_database_code               2235511
_cod_database_fobs_code          2235511