Information card for entry 4023732

Structure parameters

• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• SMILES: O=C1NC(=O)C2C(=O)NC(=O)C1C2
• 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: 6.3597 ± 0.0003 Å
• b: 12.0086 ± 0.0007 Å
• c: 18.7931 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1435.25 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No