Information card for entry 4022081

Structure parameters

• Formula: C14 H19 N O2
• Calculated formula: C14 H19 N O2
• SMILES: O[C@H]([C@@H](C#N)c1c(OC)cccc1)C(C)(C)C.O[C@@H]([C@H](C#N)c1c(OC)cccc1)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: 9.258 ± 0.001 Å
• b: 28.609 ± 0.002 Å
• c: 10.689 ± 0.001 Å
• α: 90°
• β: 106.06 ± 0.01°
• γ: 90°
• Cell volume: 2720.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No