Information card for entry 4117594

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: C1(=O)[C@H]([C@@H]2CC=CC[C@@H]2CO1)C#N
• Title of publication: Total Synthesis of (+)-Scholarisine A
• Authors of publication: Gregory L. Adams; Patrick J. Carroll; Amos B. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4037 - 4040
• a: 6.139 ± 0.0004 Å
• b: 11.7027 ± 0.0008 Å
• c: 12.4248 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 892.63 ± 0.11 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No