Information card for entry 7113510

Structure parameters

• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: C1(C=C2C(=CC(=O)C2)C1)(C(=O)OC)C(=O)OC
• Title of publication: Palladium catalysed [2 + 2 + 1] intramolecular cycloaddition for the preparation of bicyclo[3.3.0]octa-1.5-dien-3-ones from 1,6-diynes
• Authors of publication: Grigg, Ronald; Zhang, Lixin; Collard, Simon; Keep, Ann
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1902 - 1903
• a: 5.7001 ± 0.0001 Å
• b: 9.0939 ± 0.0003 Å
• c: 11.3003 ± 0.0004 Å
• α: 77.722 ± 0.0013°
• β: 75.574 ± 0.0013°
• γ: 82.581 ± 0.0019°
• Cell volume: 552.52 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103804
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No