<i>trans</i>-(3<i>R</i>,2a<i>S</i>)-({-})-3-Phenyl-2,3,5,6,7,8-hexahydro-oxazolo[3,2-<i>a</i>]pyridine-5-thione
Roa, Luis-Fernando; Gnecco, Dino; Galindo, Alberto; Juárez, Jorge; Terán, Joel L.; Bernès, Sylvain; Acta Crystallographica Section E 59 (2003) o519–o521; doi:10.1107/S1600536803004720

data_2201987
_publ_section_title
<i>trans</i>-(3<i>R</i>,2a<i>S</i>)-({-})-3-Phenyl-2,3,5,6,7,8-hexahydro-oxazolo[3,2-<i>a</i>]pyridine-5-thione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o519
_journal_page_last               o521
_journal_paper_doi               10.1107/S1600536803004720
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C13 H15 N O S'
_chemical_formula_moiety         'C13 H15 N O S'
_chemical_formula_sum            'C13 H15 N O S'
_chemical_formula_weight         233.32
_chemical_name_systematic
;
trans-(3R,2aS)-(-)-3-Phenyl-2,3,5,6,7,8-hexahydro-oxazolo[3,2-a]pyridine-
5-thione
;
_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                   7.7811(7)
_cell_length_b                   10.4190(9)
_cell_length_c                   15.3834(12)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      13.73
_cell_measurement_theta_min      4.71
_cell_volume                     1247.15(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4962
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details 'Flack (1983), 1374 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.236P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                1958
_reflns_number_total             3247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201987
_cod_database_fobs_code          2201987