Information card for entry 7115325

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: [C@@H]1([C@@](CCCN1S(=O)(=O)c1ccc(C)cc1)(C#C)O)c1ccccc1.[C@H]1([C@](CCCN1S(=O)(=O)c1ccc(C)cc1)(C#C)O)c1ccccc1
• Title of publication: Biomass derived furfural-based facile synthesis of protected (2S)-phenyl-3-piperidone, a common intermediate for many drugs
• Authors of publication: P.-F. Koh; P. Wang; J.-M. Huang; T.-P. Loh
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8324
• a: 10.5854 ± 0.0006 Å
• b: 16.1439 ± 0.0009 Å
• c: 11.1053 ± 0.0006 Å
• α: 90°
• β: 113.485 ± 0.001°
• γ: 90°
• Cell volume: 1740.58 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No