Information card for entry 1506721

Structure parameters

• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: C12C(=O)N(C(=O)C(C(=O)N(C1=O)CC=C)C2)CC=C
• Title of publication: A practical synthesis of (+/-)-alpha-isosparteine from a tetraoxobispidine core.
• Authors of publication: Blakemore, Paul R.; Kilner, Colin; Norcross, Neil R.; Astles, Peter C.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4721 - 4724
• a: 7.055 ± 0.0001 Å
• b: 18.676 ± 0.0005 Å
• c: 9.813 ± 0.0002 Å
• α: 90°
• β: 108.071 ± 0.0013°
• γ: 90°
• Cell volume: 1229.18 ± 0.05 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: 0.0631
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No