Information card for entry 1505453

Structure parameters

• Chemical name: 1-Hydroxy-1-methyl-6-methylene-octahydro-naphthalene-4a-carbonitrile
• Formula: C13 H19 N O
• Calculated formula: C13 H19 N O
• SMILES: [C@@H]12[C@](O)(CCC[C@@]1(CC(=C)CC2)C#N)C.[C@H]12[C@@](O)(CCC[C@]1(CC(=C)CC2)C#N)C
• Title of publication: Metalated nitriles: cation-controlled cyclizations.
• Authors of publication: Fleming, Fraser F.; Wei, Yunjing; Liu, Wang; Zhang, Zhiyu
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 2733 - 2736
• a: 9.6636 ± 0.0003 Å
• b: 7.7296 ± 0.0002 Å
• c: 15.8534 ± 0.0004 Å
• α: 90°
• β: 102.349 ± 0.001°
• γ: 90°
• Cell volume: 1156.78 ± 0.06 ų
• Cell temperature: 273 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No