(<i>S</i>)-1-Methyl-2-[1-(<i>p</i>-tolylsulfonyl)pyrrolidin-2-ylmethylsulfanyl]-1<i>H</i>-imidazole
Pingsheng Chen; Xuefen Liu; Shuping Luo; Danqian Xu; Acta Crystallographica Section E 63 (2007) o4260–o4260; doi:10.1107/S1600536807047757

data_2215874
_publ_section_title
(<i>S</i>)-1-Methyl-2-[1-(<i>p</i>-tolylsulfonyl)pyrrolidin-2-ylmethylsulfanyl]-1<i>H</i>-imidazole
_journal_coeditor_code           DN2234
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4260
_journal_page_last               o4260
_journal_paper_doi               10.1107/S1600536807047757
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H21 N3 O2 S2'
_chemical_formula_moiety         'C16 H21 N3 O2 S2'
_chemical_formula_sum            'C16 H21 N3 O2 S2'
_chemical_formula_weight         351.48
_chemical_name_systematic
;
(<i>S</i>)-1-Methyl-2-[1-(p-tolylsulfonyl)pyrrolidin-2-ylmethylsulfanyl]-\
1<i>H</i>-imidazole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0881(5)
_cell_length_b                   14.7605(11)
_cell_length_c                   18.9354(14)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.86
_cell_volume                     1701.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983), 1244 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.83P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                2783
_reflns_number_total             3000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2234.cif
_cod_data_source_block           I
_cod_database_code               2215874
_cod_database_fobs_code          2215874