Information card for entry 4117999

Structure parameters

• Formula: C11 H24 O2
• Calculated formula: C11 H24 O2
• SMILES: O[C@H](C)CCCCCCC[C@H](O)C
• Title of publication: Absolute Configuration for 1,n-Glycols: A Nonempirical Approach to Long-Range Stereochemical Determination
• Authors of publication: Xiaoyong Li; Carmin E. Burrell; Richard J. Staples; Babak Borhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9026 - 9029
• a: 7.7837 ± 0.0001 Å
• b: 10.9032 ± 0.0002 Å
• c: 28.9411 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2456.15 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No