Information card for entry 4023734

Structure parameters

• Formula: C17 H24 Cl6 N2 O4
• Calculated formula: C17 H24 Cl6 N2 O4
• SMILES: C1[C@H]2C(=O)N3CCCC[C@]3([C@@H]1C(=O)N1CCCC[C@@]21O)O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1[C@@H]2C(=O)N3CCCC[C@@]3([C@H]1C(=O)N1CCCC[C@]21O)O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.2077 ± 0.0002 Å
• b: 19.581 ± 0.0004 Å
• c: 11.8828 ± 0.0002 Å
• α: 90°
• β: 103.176 ± 0.0011°
• γ: 90°
• Cell volume: 2312.57 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No