Information card for entry 4023737

Structure parameters

• Formula: C27 H30 N2 O3
• Calculated formula: C27 H30 N2 O3
• SMILES: [C@@H]12[C@](CC=C)(N(C(=O)[C@@H]([C@H](CC=C)N(C1=O)Cc1ccccc1)C2)Cc1ccccc1)O.[C@H]12[C@@](CC=C)(N(C(=O)[C@H]([C@@H](CC=C)N(C1=O)Cc1ccccc1)C2)Cc1ccccc1)O
• 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: 11.9751 ± 0.0002 Å
• b: 9.7313 ± 0.0002 Å
• c: 20.2462 ± 0.0003 Å
• α: 90°
• β: 103.775 ± 0.0013°
• γ: 90°
• Cell volume: 2291.5 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No