Information card for entry 2206443

Structure parameters

• Common name: (1R,2R,5R)-(+)-2α-Hydroxypinan-3-one ketimine
• Chemical name: (1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-[(3- pyridyl)methylimino]bicyclo[3.1.1]heptane
• Formula: C16 H22 N2 O
• Calculated formula: C16 H22 N2 O
• SMILES: n1cc(ccc1)C\N=C1[C@]([C@@H]2C[C@H](C\1)C2(C)C)(C)O
• Title of publication: (1<i>R</i>,2<i>R</i>,5<i>R</i>)-(+)-2α-Hydroxypinan-3-one ketimine
• Authors of publication: Ayers, Joshua T.; Sonar, Vijayakumar N.; Parkin, Sean; Dwoskin, Linda P.; Crooks, Peter A.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: 2682 - o2684
• a: 7.2196 ± 0.0005 Å
• b: 12.9481 ± 0.0009 Å
• c: 15.1436 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1415.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No