Information card for entry 4117591

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: C1(=O)[C@]([C@@H]2C[C@H]3[C@@H](C[C@@H]2CO1)O3)(CC)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: 6.5505 ± 0.0004 Å
• b: 8.8117 ± 0.0005 Å
• c: 18.9261 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.43 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No