4-Benzyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R.; IUCrData 1 (2016) x161968–; doi:10.1107/S2414314616019684

data_1544789
_publ_section_title
;
 4-Benzyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
;
_journal_coeditor_code           SJ4077
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161968
_journal_paper_doi               10.1107/S2414314616019684
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H17 N3 S'
_chemical_formula_moiety         'C14 H17 N3 S'
_chemical_formula_sum            'C14 H17 N3 S'
_chemical_formula_weight         259.36
_chemical_name_systematic
;
4-Benzyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3730(6)
_cell_length_b                   10.7698(7)
_cell_length_c                   17.1056(12)
_cell_measurement_reflns_used    1528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.7860
_cell_measurement_theta_min      4.8250
_cell_volume                     1358.28(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.657
_diffrn_reflns_theta_min         4.852
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       irregular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.284
_refine_ls_abs_structure_details
;
Flack (1983), 1097 Friedel pairs; refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                1974
_reflns_number_total             2607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4077sup1.cif
_cod_data_source_block           I
_cod_database_code               1544789
_cod_database_fobs_code          1544789
_shelx_hkl_checksum              20207
_shelx_res_checksum              66314