Information card for entry 4022072

Structure parameters

• Formula: C22 H21 N O
• Calculated formula: C22 H21 N O
• SMILES: O[C@H](c1c(cc(cc1C)C)C)[C@H](C#N)c1cc2ccccc2cc1.O[C@@H](c1c(cc(cc1C)C)C)[C@@H](C#N)c1cc2ccccc2cc1
• 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: 7.5969 ± 0.0003 Å
• b: 19.9937 ± 0.0008 Å
• c: 22.45 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No