Information card for entry 7115323

Structure parameters

• Formula: C23 H26 F3 N O4
• Calculated formula: C23 H26 F3 N O4
• SMILES: C1[C@H](C[C@]2([C@H](c3ccccc3)NCCC2)O1)c1c(ccc(c1)OC(F)(F)F)O.CCOC(=O)C.C1[C@@H](C[C@@]2([C@@H](c3ccccc3)NCCC2)O1)c1c(ccc(c1)OC(F)(F)F)O.CCOC(=O)C
• 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: 12.6844 ± 0.001 Å
• b: 13.0079 ± 0.0009 Å
• c: 13.5817 ± 0.001 Å
• α: 83.347 ± 0.003°
• β: 80.714 ± 0.002°
• γ: 83.78 ± 0.002°
• Cell volume: 2187.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No