Information card for entry 2241099

Structure parameters

• Chemical name: 1-[(1<i>R</i>)-2-Hydroxy-1-phenylethyl]piperidin-4-one
• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: N1(CCC(=O)CC1)[C@@H](CO)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: 9.759 ± 0.0011 Å
• b: 6.8952 ± 0.001 Å
• c: 9.798 ± 0.0014 Å
• α: 90°
• β: 114.348 ± 0.009°
• γ: 90°
• Cell volume: 600.67 ± 0.15 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes