2-(Pyridin-2-yl)-1,3-oxathiane
Turner, David; Fratini, Albert; Turro, Claudia; Check, Michael; Hunter, Chad; Acta Crystallographica Section E 68 (2012) o1675–; doi:10.1107/S1600536812018661

data_2235186
_publ_section_title
;
 2-(Pyridin-2-yl)-1,3-oxathiane
;
_journal_coeditor_code           NR2024
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1675
_journal_paper_doi               10.1107/S1600536812018661
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H11 N1 O1 S1'
_chemical_formula_moiety         'C9 H11 N1 O1 S1'
_chemical_formula_sum            'C9 H11 N O S'
_chemical_formula_weight         181.26
_chemical_name_systematic
;
2-(Pyridin-2-yl)-1,3-oxathiane
;
_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
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.940(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5329(3)
_cell_length_b                   11.8099(5)
_cell_length_c                   9.7632(4)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.9504
_cell_measurement_theta_min      0.4531
_cell_volume                     867.42(6)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL97</i>  (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.3384
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) xray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3675
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         5.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Oxford Diffraction, 2010), based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.4781
_exptl_crystal_size_mid          0.4560
_exptl_crystal_size_min          0.3636
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.304
_refine_ls_extinction_coef       0.0187(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0498P)^2^+0.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1656
_reflns_number_total             1708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nr2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H11 N1 O1 S1'
_cod_database_code               2235186
_cod_database_fobs_code          2235186