4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
Fun, Hoong-Kun; Rosli, Mohd Mustaqim; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 67 (2011) o1196–; doi:10.1107/S1600536811014504

data_2230043
_publ_section_title
;
 4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
;
_journal_coeditor_code           IS2702
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1196
_journal_paper_doi               10.1107/S1600536811014504
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H15 N7 O6 S'
_chemical_formula_moiety         'C20 H15 N7 O6 S'
_chemical_formula_sum            'C20 H15 N7 O6 S'
_chemical_formula_weight         481.45
_chemical_name_common
;
4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-
triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
;
_chemical_name_systematic
;
4-(2-{[4-Amino-6-(4-nitrobenzyl)-5-oxo-4,5-dihydro-1,2,4-
triazin-3-yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
;
_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                106.3720(10)
_cell_angle_beta                 92.4000(10)
_cell_angle_gamma                97.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   6.40710(10)
_cell_length_b                   10.1629(2)
_cell_length_c                   17.1521(3)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.70
_cell_volume                     1058.61(3)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21821
_diffrn_reflns_theta_full        32.83
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0615P)^2^+0.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5330
_reflns_number_total             7793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2702.cif
_cod_data_source_block           I
_cod_database_code               2230043
_cod_database_fobs_code          2230043