Information card for entry 1529285

Structure parameters

• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: O=C1C[C@@H](C[C@H]2CC(=O)[C@H]3[C@@]12C[C@H]1[C@@H]3CCN(C1)C(=O)OC)C
• Title of publication: Exceedingly Concise and Elegant Synthesis of (+)-Paniculatine, (-)-Magellanine, and (+)-Magellaninone.
• Authors of publication: Lin, Kuo-Wei; Ananthan, Bakthavachalam; Tseng, Sheng-Fang; Yan, Tu-Hsin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3938 - 3940
• a: 8.5383 ± 0.0005 Å
• b: 7.6057 ± 0.0004 Å
• c: 12.8523 ± 0.0008 Å
• α: 90°
• β: 104.589 ± 0.007°
• γ: 90°
• Cell volume: 807.71 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No