2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine <i>N</i>-oxide
Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Jebaraj Devadasan, J.; Schollmeyer, Dieter; Acta Crystallographica Section E 64 (2008) o1975–; doi:10.1107/S1600536808029747

data_2219703
_publ_section_title
;
 2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine <i>N</i>-oxide
;
_journal_coeditor_code           SG2262
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_paper_doi               10.1107/S1600536808029747
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H19 N O S'
_chemical_formula_moiety         'C16 H19 N O S'
_chemical_formula_sum            'C16 H19 N O S'
_chemical_formula_weight         273.38
_chemical_name_common            2-(1-oxo-2-pyridylsulfanylmethyl)durene
_chemical_name_systematic
;
2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine N-oxide
;
_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'
_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                 106.098(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.601(6)
_cell_length_b                   9.1562(8)
_cell_length_c                   9.696(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      36
_cell_volume                     1416.0(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2848
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0919P)^2^+0.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1366
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2322
_reflns_number_total             2672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2262.cif
_cod_data_source_block           I
_cod_original_cell_volume        1416.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219703
_cod_database_fobs_code          2219703