Information card for entry 2208667

Structure parameters

• Chemical name: (2RS,3SR,6SR)-3-ethyl-2,6-diphenyl-1-phenylacetyl-4-piperidone
• Formula: C27 H27 N O2
• Calculated formula: C27 H27 N O2
• SMILES: N1([C@@H](c2ccccc2)[C@H](CC)C(=O)C[C@H]1c1ccccc1)C(=O)Cc1ccccc1.N1([C@H](c2ccccc2)[C@@H](CC)C(=O)C[C@@H]1c1ccccc1)C(=O)Cc1ccccc1
• Title of publication: Conformational isomers in (2<i>RS</i>,3<i>SR</i>,6<i>SR</i>)-3-ethyl-2,6-diphenyl-1-phenylacetyl-4-piperidone determined from synchrotron data at 120 K
• Authors of publication: Thanikasalam, Kanagasabapathy; Jeyaraman, Ramasubbu; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1452 - o1454
• a: 19.355 ± 0.006 Å
• b: 22.944 ± 0.008 Å
• c: 9.959 ± 0.003 Å
• α: 90°
• β: 97.905 ± 0.006°
• γ: 90°
• Cell volume: 4381 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1975
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.6712 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes