3-Phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone
Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.; Acta Crystallographica Section E 66 (2010) o2162–o2163; doi:10.1107/S160053681002982X

data_2226921
_publ_section_title
;
 3-Phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone
;
_journal_coeditor_code           HB5565
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2162
_journal_page_last               o2163
_journal_paper_doi               10.1107/S160053681002982X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H16 N6 O3 S'
_chemical_formula_moiety         'C20 H16 N6 O3 S'
_chemical_formula_sum            'C20 H16 N6 O3 S'
_chemical_formula_weight         420.45
_chemical_name_common
;
3-Phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone
;
_chemical_name_systematic
;
3-phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate
;
_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'
_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                 101.630(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.0781(12)
_cell_length_b                   8.2304(2)
_cell_length_c                   11.1488(3)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.52
_cell_volume                     3781.78(18)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11383
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+2.5537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2496
_reflns_number_total             3486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5565.cif
_cod_data_source_block           I
_cod_original_cell_volume        3781.78(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226921
_cod_database_fobs_code          2226921