(5<i>S</i>,6<i>R</i>)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione
Kocher, Joshua L.; Edler, Kate L.; Bohling, Barbara A.; Nora, George P.; Stafford, Carrie; Hitchcock, Shawn R.; Ferrence, Gregory M.; Acta Crystallographica Section E 65 (2009) o1421–o1422; doi:10.1107/S1600536809019382

data_2222004
_publ_section_title
;
 (5<i>S</i>,6<i>R</i>)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione
;
_journal_coeditor_code           FJ2214
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1421
_journal_page_last               o1422
_journal_paper_doi               10.1107/S1600536809019382
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H18 N2 O S'
_chemical_formula_moiety         'C13 H18 N2 O1 S1'
_chemical_formula_sum            'C13 H18 N2 O S'
_chemical_formula_weight         250.36
_chemical_name_systematic
;
(5<i>S</i>,6<i>R</i>)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.4488(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5888(6)
_cell_length_b                   8.0648(4)
_cell_length_c                   14.2862(7)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      2.74
_cell_volume                     1340.51(11)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae
<i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (McMahon & Westrip,
2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                5154
_reflns_number_total             5344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H18 N2 O1 S1'
_cod_database_code               2222004
_cod_database_fobs_code          2222004