Information card for entry 4118000

Structure parameters

• Formula: C14 H30.5 O2.25
• Calculated formula: C14 H30.5 O2.25
• SMILES: O[C@H](C)CCCCCCCCCC[C@H](O)C.O
• 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: 9.4357 ± 0.0008 Å
• b: 10.0619 ± 0.0008 Å
• c: 17.2986 ± 0.0013 Å
• α: 88.36 ± 0.001°
• β: 76.684 ± 0.001°
• γ: 71.824 ± 0.001°
• Cell volume: 1516.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No