Information card for entry 4117590

Structure parameters

• Formula: C12 H19 N O3
• Calculated formula: C12 H19 N O3
• SMILES: [C@H]1([C@@H]2C[C@@H]3[C@H](C1)COC(=O)[C@@]3(CN2)CC)O
• 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: 6.443 ± 0.005 Å
• b: 8.274 ± 0.006 Å
• c: 10.374 ± 0.007 Å
• α: 90°
• β: 97.033 ± 0.017°
• γ: 90°
• Cell volume: 548.9 ± 0.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No