3-(<i>p</i>-Tolyl)-4-{3-[(phenylamino)methyl]-7<i>H</i>-[1,2,4]triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone
Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 67 (2011) o1005–o1006; doi:10.1107/S1600536811010786

data_2229721
_publ_section_title
;
 3-(<i>p</i>-Tolyl)-4-{3-[(phenylamino)methyl]-7<i>H</i>-[1,2,4]triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone
;
_journal_coeditor_code           IS2692
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1005
_journal_page_last               o1006
_journal_paper_doi               10.1107/S1600536811010786
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H17 N7 O2 S'
_chemical_formula_moiety         'C20 H17 N7 O2 S'
_chemical_formula_sum            'C20 H17 N7 O2 S'
_chemical_formula_weight         419.47
_chemical_name_common
;
3-(<i>p</i>-Tolyl)-4-{3-[(phenylamino)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-(4-methylphenyl)-4-{3-[(phenylamino)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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 114.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1210(4)
_cell_length_b                   10.5065(4)
_cell_length_c                   19.6370(6)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.80
_cell_volume                     1899.36(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22363
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.267
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.4436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                5754
_reflns_number_total             6845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2692.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229721
_cod_database_fobs_code          2229721