Information card for entry 4021931

Structure parameters

• Formula: C16 H23 N O2
• Calculated formula: C16 H23 N O2
• SMILES: C(=O)(C1(CCC(CC1)CCc1ccccc1)OC)N
• 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: 6.6669 ± 0.0009 Å
• b: 32.636 ± 0.005 Å
• c: 6.7762 ± 0.001 Å
• α: 90°
• β: 104.551 ± 0.002°
• γ: 90°
• Cell volume: 1427.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No