5-[(4,6-Dimethylpyrimidin-2-ylsulfanyl)methyl]-3-(morpholinomethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
A. Thiruvalluvar; M. Subramanyam; B. Lingappa; Balakrishna Kalluraya; Acta Crystallographica Section E 63 (2007) o3425–o3425; doi:10.1107/S1600536807032448

data_2214896
_publ_section_title
5-[(4,6-Dimethylpyrimidin-2-ylsulfanyl)methyl]-3-(morpholinomethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
_journal_coeditor_code           WN2165
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3425
_journal_page_last               o3425
_journal_paper_doi               10.1107/S1600536807032448
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H19 N5 O2 S2'
_chemical_formula_moiety         'C14 H19 N5 O2 S2'
_chemical_formula_structural     'C14 H19 N5 O2 S2'
_chemical_formula_sum            'C14 H19 N5 O2 S2'
_chemical_formula_weight         353.48
_chemical_melting_point          378.0(10)
_chemical_name_common            'pyrimidine derivative'
_chemical_name_systematic
;
5-[(4,6-Dimethylpyrimidin-2-ylsulfanyl)methyl]-3-(morpholinomethyl)-1,3,4-
oxadiazole-2(3H)-thione
;
_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
_cell_angle_alpha                93.607(2)
_cell_angle_beta                 90.561(2)
_cell_angle_gamma                107.474(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1250(3)
_cell_length_b                   10.6735(3)
_cell_length_c                   12.3740(5)
_cell_measurement_reflns_used    32939
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     895.42(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25642
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.981
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0975P)^2^+0.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                3963
_reflns_number_total             5188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2165.cif
_cod_data_source_block           I
_cod_database_code               2214896
_cod_database_fobs_code          2214896