6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Attia, Mohamed I.; Acta Crystallographica Section E 68 (2012) o1681–; doi:10.1107/S1600536812019885

data_2235031
_publ_section_title
;
 6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
;
_journal_coeditor_code           HB6774
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1681
_journal_paper_doi               10.1107/S1600536812019885
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H9 Br N4 S'
_chemical_formula_moiety         'C11 H9 Br N4 S'
_chemical_formula_sum            'C11 H9 Br N4 S'
_chemical_formula_weight         309.19
_chemical_name_systematic
;
6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 99.650(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0047(10)
_cell_length_b                   13.424(3)
_cell_length_c                   10.938(3)
_cell_measurement_reflns_used    2139
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.42
_cell_volume                     579.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5127
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.2810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.026
_refine_diff_density_max         3.330
_refine_diff_density_min         -0.858
_refine_ls_abs_structure_details 'Flack (1983), 950 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1109P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1904
_reflns_number_total             2087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6774.cif
_cod_data_source_block           I
_cod_original_cell_volume        579.7(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2235031
_cod_database_fobs_code          2235031