Information card for entry 4037460

Structure parameters

• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: O1C(OCC(C1)c1ncccc1)C(C)(C)C
• Title of publication: Controlling the Conformational Energy of a Phenyl Group by Tuning the Strength of a Nonclassical CH···O Hydrogen Bond: The Case of 5-Phenyl-1,3-dioxane.
• Authors of publication: Bailey, William F.; Lambert, Kyle M.; Stempel, Zachary D.; Wiberg, Kenneth B.; Mercado, Brandon Q.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12116 - 12127
• a: 19.1093 ± 0.0013 Å
• b: 5.5821 ± 0.0002 Å
• c: 11.6158 ± 0.0004 Å
• α: 90°
• β: 92.757 ± 0.007°
• γ: 90°
• Cell volume: 1237.62 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No