Information card for entry 4021930

Structure parameters

• Formula: C15 H21 N O3
• Calculated formula: C15 H21 N O3
• SMILES: O(C1CCC(OC)(CC1)C(=O)N)Cc1ccccc1
• 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: 8.8274 ± 0.0014 Å
• b: 42.094 ± 0.007 Å
• c: 7.8988 ± 0.0013 Å
• α: 90°
• β: 104.349 ± 0.003°
• γ: 90°
• Cell volume: 2843.5 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No