Information card for entry 4021489

Structure parameters

• Chemical name: (1R,2R,3S)-1-(cyclopropylmethyl)-2,3- dimethylyclohexanecarbonitrile
• Formula: C13 H21 N O
• Calculated formula: C13 H21 N O
• SMILES: [C@@]1([C@H]([C@@](CCC1)(C)O)C)(C#N)CC1CC1.[C@]1([C@@H]([C@](CCC1)(C)O)C)(C#N)CC1CC1
• Title of publication: C-Metalated Nitriles: Electrophile-Dependent Alkylations and Acylations
• Authors of publication: Fraser F. Fleming; Zhiyu Zhang; Guoqing Wei; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1430 - 1435
• a: 6.0211 ± 0.0004 Å
• b: 29.3871 ± 0.0018 Å
• c: 7.4673 ± 0.0004 Å
• α: 90°
• β: 104.203 ± 0.002°
• γ: 90°
• Cell volume: 1280.9 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No