Information card for entry 4022077

Structure parameters

• Formula: C17 H26 O2
• Calculated formula: C17 H26 O2
• SMILES: O[C@@H](c1c(cc(cc1C)C)C)[C@@H](C(=O)C(C)(C)C)C.O[C@H](c1c(cc(cc1C)C)C)[C@H](C(=O)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: 7.952 ± 0.004 Å
• b: 22.9243 ± 0.0013 Å
• c: 8.4014 ± 0.0005 Å
• α: 90°
• β: 90.348 ± 0.014°
• γ: 90°
• Cell volume: 1531.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No