2-Phenyl-4<i>H</i>-thiazolo[3,2-<i>a</i>][1,3,5]triazine-4-thione
Yunus, Uzma; Tahir, Mohammad Kalim; Bhatti, Moazzam Hussain; Ali, Saqib; Helliwell, Madeleine; Acta Crystallographica Section E 63 (2007) o3690–o3690; doi:10.1107/S1600536807036963

data_2215312
_publ_section_title
;
 2-Phenyl-4<i>H</i>-thiazolo[3,2-<i>a</i>][1,3,5]triazine-4-thione
;
_journal_coeditor_code           ZL2050
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3690
_journal_page_last               o3690
_journal_paper_doi               10.1107/S1600536807036963
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H7 N3 S2'
_chemical_formula_moiety         'C11 H7 N3 S2'
_chemical_formula_sum            'C11 H7 N3 S2'
_chemical_formula_weight         245.32
_chemical_name_systematic
;
2-phenyl-4H-thiazolo[3,2-a][1,3,5]triazine-4-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.622(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.847(3)
_cell_length_b                   10.839(4)
_cell_length_c                   14.110(6)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.38
_cell_volume                     1025.7(7)
_computing_cell_refinement       'CELL_NOW (Sheldrick, 2005)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001) and PLATON (Spek 2003)'
_computing_publication_material  'SHELXTL and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  'not defined due to twin pairing errors'
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10242
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0527P)^2^+0.056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2486
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1025.6(7)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215312
_cod_database_fobs_code          2215312