Information card for entry 7152853

Structure parameters

• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: OC12C(CC=CC1)(CC=CC2)C#N
• Title of publication: Towards the enantioselective synthesis of (-)-euonyminol–preparation of a fully functionalised lower-rim model.
• Authors of publication: Webber, Matthew J; Warren, Sarah A; Grainger, Damian M; Weston, Matthew; Clark, Stacy; Woodhead, Steven J; Powell, Lyn; Stokes, Stephen; Alanine, Alexander; Stonehouse, Jeffrey P; Frampton, Christopher S; White, Andrew J P; Spivey, Alan C
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 2514 - 2533
• a: 7.192 ± 0.003 Å
• b: 14.069 ± 0.004 Å
• c: 9.2117 ± 0.0016 Å
• α: 90°
• β: 102.365 ± 0.019°
• γ: 90°
• Cell volume: 910.5 ± 0.5 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0517
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No