Information card for entry 2241100

Structure parameters

• Chemical name: 8-[(1<i>S</i>)-1-Phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decan-7-thione
• Formula: C15 H19 N O2 S
• Calculated formula: C15 H19 N O2 S
• SMILES: S=C1N(CCC2(C1)OCCO2)[C@@H](C)c1ccccc1
• Title of publication: Crystal structures of two chiral piperidine derivatives: 1-[(1<i>R</i>)-2-hydroxy-1-phenylethyl]piperidin-4-one and 8-[(1<i>S</i>)-1-phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decan-7-thione
• Authors of publication: Romero, Nancy; Bernès, Sylvain; Roa, Luis F.; Terán, Joel L.; Gnecco, Dino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1207 - 1211
• a: 5.9731 ± 0.0013 Å
• b: 14.948 ± 0.003 Å
• c: 16.127 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.9 ± 0.5 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: 0.0624
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes