(4-Bromophenyl)(5-dimethylamino-1,1-dioxo-2-phenyl-1,2-dihydro-1λ^6^,2,4,6-thiatriazin-3-yl)methanone
Duggan, Peter J.; Forsyth, Craig M.; Liepa, Andris J.; Tranberg, C. Elisabet; Warden, Andrew C.; Acta Crystallographica Section E 62 (2006) o3794–o3796; doi:10.1107/S1600536806030881

data_2210264
_publ_section_title
(4-Bromophenyl)(5-dimethylamino-1,1-dioxo-2-phenyl-1,2-dihydro-1\l^6^,2,4,6-thiatriazin-3-yl)methanone
_journal_coeditor_code           HG2077
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3794
_journal_page_last               o3796
_journal_paper_doi               10.1107/S1600536806030881
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H15 Br N4 O3 S'
_chemical_formula_moiety         'C17 H15 Br N4 O3 S'
_chemical_formula_sum            'C17 H15 Br N4 O3 S'
_chemical_formula_weight         435.3
_chemical_melting_point          428
_chemical_name_systematic
;
(4-Bromophenyl)(5-dimethylamino-1,1-dioxo-2-phenyl-1,2-dihydro-
1\l^6^,2,4,6-thiatriazin-3-yl)methanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.5180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4478(3)
_cell_length_b                   10.0971(2)
_cell_length_c                   15.2847(2)
_cell_measurement_reflns_used    21515
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      0.41
_cell_volume                     3545.85(10)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'X-SEED (Barbour, 2001)'
_computing_molecular_graphics
'X-SEED and POV-Ray (Persistence of Vision, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% frames in \f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18424
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.7908
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.044P)^2^+4.5742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3411
_reflns_number_total             4071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2077.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210264
_cod_database_fobs_code          2210264