Information card for entry 7115326

Structure parameters

• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• SMILES: C1C=C[C@]2(CCCN([C@@H]2c2ccccc2)S(=O)(=O)c2ccc(C)cc2)O1
• 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: 9.789 ± 0.003 Å
• b: 9.327 ± 0.003 Å
• c: 11.044 ± 0.003 Å
• α: 90°
• β: 114.811 ± 0.007°
• γ: 90°
• Cell volume: 915.3 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No