4-<i>tert</i>-Butyl-1-isopropyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione
Brito, Iván; Caŕdenas, Alejandro; Loṕez-Rodriǵuez, Matías; Cristian Gutieŕrez; Andrea Reyes; Acta Crystallographica Section E 60 (2004) o2127–o2129; doi:10.1107/S1600536804026443

data_2204546
_publ_section_title
;
 4-<i>tert</i>-Butyl-1-isopropyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2127
_journal_page_last               o2129
_journal_paper_doi               10.1107/S1600536804026443
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H18 N2 S'
_chemical_formula_moiety         'C10 H18 N2 S'
_chemical_formula_sum            'C10 H18 N2 S'
_chemical_formula_weight         198.32
_chemical_melting_point          548
_chemical_name_common
;
4-tert-Butyl-1-isopropyl-1H-imidazole-2(3H)-thione
;
_chemical_name_systematic
;
4-tert-Butyl-1-isopropyl-1H-imidazole-2(3H)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.051(2)
_cell_length_b                   10.176(2)
_cell_length_c                   11.762(2)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.00
_cell_volume                     1168.5(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \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  0.0621
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6718
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.423
_refine_ls_extinction_coef       0.138(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0847P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                1468
_reflns_number_total             2843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204546
_cod_database_fobs_code          2204546