Information card for entry 4037461

Structure parameters

• Formula: C14 H19 Cl O2
• Calculated formula: C14 H19 Cl O2
• SMILES: Clc1ccc(C2COC(OC2)C(C)(C)C)cc1
• 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: 11.2073 ± 0.0008 Å
• b: 11.4382 ± 0.0008 Å
• c: 20.9983 ± 0.0015 Å
• α: 90°
• β: 95.208 ± 0.003°
• γ: 90°
• Cell volume: 2680.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No