Information card for entry 4023408

Structure parameters

• Chemical name: 1,4a-Dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carbonitrile
• Formula: C17 H21 N
• Calculated formula: C17 H21 N
• SMILES: [C@]12([C@H]([C@](CCC2)(C#N)C)CCc2c1cccc2)C.[C@@]12([C@@H]([C@@](CCC2)(C#N)C)CCc2c1cccc2)C
• Title of publication: Cyclic Nitriles: Stereodivergent Addition-Alkylation-Cyclization to cis- and trans-Abietanes
• Authors of publication: Fraser F. Fleming; Guoqing Wei; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3674 - 3679
• a: 8.368 ± 0.005 Å
• b: 13.83 ± 0.007 Å
• c: 23.727 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No