4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 67 (2011) o128–o129; doi:10.1107/S1600536810049998

data_2228724
_publ_section_title
;
 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
 0.06-hydrate
;
_journal_coeditor_code           HB5742
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o128
_journal_page_last               o129
_journal_paper_doi               10.1107/S1600536810049998
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H21 N7 O4 S, 0.06H2 O'
_chemical_formula_moiety         'C27 H21 N7 O4 S, 0.06(H2 O)'
_chemical_formula_sum            'C27 H21.13 N7 O4.06 S'
_chemical_formula_weight         540.69
_chemical_name_systematic
;
4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4-
triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-
1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
;
_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                111.235(2)
_cell_angle_beta                 93.970(2)
_cell_angle_gamma                101.636(2)
_cell_formula_units_Z            8
_cell_length_a                   15.6242(19)
_cell_length_b                   18.7430(19)
_cell_length_c                   18.9689(19)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.67
_cell_volume                     5009.4(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      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker APEXII DUO 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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54193
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.300
_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     1498
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0647P)^2^+2.7459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                12624
_reflns_number_total             17604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5742.cif
_cod_data_source_block           I
_cod_database_code               2228724
_cod_database_fobs_code          2228724