Information card for entry 4022073

Structure parameters

• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: O[C@H]([C@@H](C#N)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O[C@@H]([C@H](C#N)c1c(cc(cc1C)C)C)c1c(cc(cc1C)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: 8.4972 ± 0.0007 Å
• b: 13.9255 ± 0.0014 Å
• c: 14.9265 ± 0.0015 Å
• α: 90°
• β: 98.785 ± 0.004°
• γ: 90°
• Cell volume: 1745.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No