3-Benzyl-7-(2,4-dichlorophenyl)-4<i>H</i>-1,3,4-thiadiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
Fun, Hoong-Kun; Arshad, Suhana; Sarojini, B. K.; Imran, U. A.; Krishna, B.G.; Acta Crystallographica Section E 68 (2012) o1736–o1737; doi:10.1107/S1600536812021253

data_2235098
_publ_section_title
;
 3-Benzyl-7-(2,4-dichlorophenyl)-4<i>H</i>-1,3,4-thiadiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
;
_journal_coeditor_code           IS5127
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1736
_journal_page_last               o1737
_journal_paper_doi               10.1107/S1600536812021253
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H10 Cl2 N4 O S'
_chemical_formula_moiety         'C17 H10 Cl2 N4 O S'
_chemical_formula_sum            'C17 H10 Cl2 N4 O S'
_chemical_formula_weight         389.25
_chemical_name_systematic
;
3-Benzyl-7-(2,4-dichlorophenyl)-4<i>H</i>-1,3,4-
thiadiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
;
_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                70.620(2)
_cell_angle_beta                 85.956(2)
_cell_angle_gamma                83.063(2)
_cell_formula_units_Z            2
_cell_length_a                   4.49610(10)
_cell_length_b                   13.4412(5)
_cell_length_c                   14.4588(5)
_cell_measurement_reflns_used    5482
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.54
_cell_volume                     817.81(5)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8906
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0449P)^2^+0.2058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2479
_reflns_number_total             4086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5127.cif
_cod_data_source_block           I
_cod_database_code               2235098
_cod_database_fobs_code          2235098