Information card for entry 4022080

Structure parameters

• Formula: C16 H23 N O
• Calculated formula: C16 H23 N O
• SMILES: [C@H](O)([C@H](C#N)c1c(cc(cc1C)C)C)C(C)(C)C
• Title of publication: Effect of 2,6-Disubstituted Aryl Groups on Acyclic Conformation: Preference for an Antiperiplanar Orientation of the Geminal and Vicinal Hydrogens
• Authors of publication: Paul R. Carlier; Yiqun Zhang; Carla Slebodnick; Michael M.-C. Lo; Ian D. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8835 - 8841
• a: 11.539 ± 0.002 Å
• b: 5.6179 ± 0.0011 Å
• c: 11.803 ± 0.002 Å
• α: 90°
• β: 111.051 ± 0.004°
• γ: 90°
• Cell volume: 714.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No