1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one
Caracelli, Ignez; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Santos, Jean M. M.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1793–o1794; doi:10.1107/S1600536812021277

data_2235068
_publ_section_title
;
 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one
;
_journal_coeditor_code           HG5220
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1793
_journal_page_last               o1794
_journal_paper_doi               10.1107/S1600536812021277
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H19 N O S2'
_chemical_formula_moiety         'C18 H19 N O S2'
_chemical_formula_sum            'C18 H19 N O S2'
_chemical_formula_weight         329.48
_chemical_name_systematic
;
1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one
;
_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                   8.21030(10)
_cell_length_b                   9.83290(10)
_cell_length_c                   20.3686(2)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9
_cell_measurement_theta_min      4.5
_cell_volume                     1644.38(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
MarvinSketch (ChemAxon, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Agilent SuperNova Dual (Cu at zero) diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4452
_diffrn_reflns_theta_full        76.16
_diffrn_reflns_theta_max         76.16
_diffrn_reflns_theta_min         4.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.316
_refine_ls_abs_structure_details 'Flack (1983), 818 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0401P)^2^+0.3751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                2728
_reflns_number_total             2769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5220.cif
_cod_data_source_block           I
_cod_database_code               2235068
_cod_database_fobs_code          2235068