Information card for entry 2201987

Structure parameters

• Chemical name: trans-(3R,2aS)-(-)-3-Phenyl-2,3,5,6,7,8-hexahydro-oxazolo[3,2-a]pyridine- 5-thione
• Formula: C13 H15 N O S
• Calculated formula: C13 H15 N O S
• SMILES: S=C1N2[C@@H](OC[C@H]2c2ccccc2)CCC1
• Title of publication: <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
• Authors of publication: Roa, Luis-Fernando; Gnecco, Dino; Galindo, Alberto; Juárez, Jorge; Terán, Joel L.; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o519 - o521
• a: 7.7811 ± 0.0007 Å
• b: 10.419 ± 0.0009 Å
• c: 15.3834 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1247.15 ± 0.18 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes