Information card for entry 4022082

Structure parameters

• Formula: C19 H21 N O2
• Calculated formula: C19 H21 N O2
• SMILES: O([C@@H]([C@H](C#N)c1cccc2ccccc12)C(C)(C)C)C(=O)C.O([C@H]([C@@H](C#N)c1cccc2ccccc12)C(C)(C)C)C(=O)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: 11.637 ± 0.002 Å
• b: 8.227 ± 0.001 Å
• c: 17.298 ± 0.004 Å
• α: 90°
• β: 96.72 ± 0.01°
• γ: 90°
• Cell volume: 1644.7 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No