Information card for entry 4023735

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: N12[C@](O)([C@@H]3C(=O)N4[C@H]([C@H](C1=O)C3)CC=CC4)CC=CC2.N12[C@@](O)([C@H]3C(=O)N4[C@@H]([C@@H](C1=O)C3)CC=CC4)CC=CC2
• Title of publication: Total Synthesis of (±)-α-Isosparteine, (±)-β-Isosparteine, and (±)-Sparteine from a Common Tetraoxobispidine Intermediate
• Authors of publication: Neil R. Norcross; John P. Melbardis; Margarita Ferris Solera; Mark A. Sephton; Colin Kilner; Lev N. Zakharov; Peter C. Astles; Stuart L. Warriner; Paul R. Blakemore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7939 - 7951
• a: 6.8473 ± 0.0005 Å
• b: 8.163 ± 0.0005 Å
• c: 22.5408 ± 0.0015 Å
• α: 90°
• β: 90.794 ± 0.001°
• γ: 90°
• Cell volume: 1259.79 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No