Information card for entry 4021933

Structure parameters

• Formula: C13 H27 O2.5
• Calculated formula: C13 H27 O2.5
• SMILES: OC1(CCC(OC)(CC1)CC)C(C)(C)C.O
• Title of publication: Electrostatic Effects on the Reactions of Cyclohexanone Oxocarbenium Ions
• Authors of publication: Glen Baghdasarian; K. A. Woerpel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6851 - 6858
• a: 11.812 ± 0.003 Å
• b: 10.601 ± 0.003 Å
• c: 22.291 ± 0.006 Å
• α: 90°
• β: 100.453 ± 0.005°
• γ: 90°
• Cell volume: 2745.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No