Information card for entry 2239322

Structure parameters

• Chemical name: (<i>E</i>)-3-Isopropyl-1-methyl-2,6-diphenylpiperidin-4-one <i>O</i>-nicotinoyl oxime
• Formula: C27 H29 N3 O2
• Calculated formula: C27 H29 N3 O2
• SMILES: CN1[C@H](C/C(=N\OC(=O)c2cccnc2)[C@@H]([C@H]1c1ccccc1)C(C)C)c1ccccc1.CN1[C@@H](C/C(=N\OC(=O)c2cccnc2)[C@H]([C@@H]1c1ccccc1)C(C)C)c1ccccc1
• Title of publication: (<i>E</i>)-3-Isopropyl-1-methyl-2,6-diphenylpiperidin-4-one <i>O</i>-nicotinoyl oxime
• Authors of publication: Vinuchakkaravarthy, T.; Sivakumar, R.; Srinivasan, T.; Thanikachalam, V.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o551
• a: 12.7717 ± 0.0006 Å
• b: 16.2765 ± 0.0007 Å
• c: 11.4109 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes