4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 67 (2011) o1004–; doi:10.1107/S1600536811010798

data_2229757
_publ_section_title
;
 4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenylsydnone
;
_journal_coeditor_code           LH5224
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1004
_journal_paper_doi               10.1107/S1600536811010798
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H15 Br N6 O4 S'
_chemical_formula_moiety         'C20 H15 Br N6 O4 S'
_chemical_formula_sum            'C20 H15 Br N6 O4 S'
_chemical_formula_weight         515.35
_chemical_name_common
;
4-({[4-Amino-6-(p-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]
sulfanyl}acetyl)-3-phenylsydnone
;
_chemical_name_systematic
;
4-({[4-Amino-6-(<i>p</i>-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]
sulfanyl}acetyl)-3-phenylsydnone
;
_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                104.8730(10)
_cell_angle_beta                 93.5070(10)
_cell_angle_gamma                98.1890(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3842(3)
_cell_length_b                   10.0832(5)
_cell_length_c                   17.1563(8)
_cell_measurement_reflns_used    8506
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.47
_cell_volume                     1050.99(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21938
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5241
_reflns_number_total             6161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5224.cif
_cod_data_source_block           I
_cod_database_code               2229757
_cod_database_fobs_code          2229757