1-Anilino-2-hexylsulfanyl-4,4-dimethyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Shao-Fa Sun; Yu-Lu Chen; Gui-Hua Li; Acta Crystallographica Section E 63 (2007) o4219–o4219; doi:10.1107/S1600536807047228

data_2215720
_publ_section_title
;
 1-Anilino-2-hexylsulfanyl-4,4-dimethyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           AT2411
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4219
_journal_page_last               o4219
_journal_paper_doi               10.1107/S1600536807047228
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H25 N3 O S'
_chemical_formula_moiety         'C17 H25 N3 O S'
_chemical_formula_sum            'C17 H25 N3 O S'
_chemical_formula_weight         319.46
_chemical_name_systematic
;
1-Anilino-2-hexylsulfanyl-4,4-dimethyl-1<i>H</i>-imidazol-5(4H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2528(5)
_cell_length_b                   14.8770(11)
_cell_length_c                   19.1740(15)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.53
_cell_volume                     1779.7(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10984
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0936P)^2^+0.0291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                3099
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215720
_cod_database_fobs_code          2215720