Information card for entry 4111115

Structure parameters

• Formula: C27 H22 O3
• Calculated formula: C27 H22 O3
• SMILES: O=C(C)c1ccc(cc1)C1=C(C(=C(C1=O)c1ccccc1)c1ccccc1)COC
• Title of publication: Cyclopentadienone Synthesis by Rhodium(I)-Catalyzed [3 + 2] Cycloaddition Reactions of Cyclopropenones and Alkynes
• Authors of publication: Paul A. Wender; Thomas J. Paxton; Travis J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14814 - 14815
• a: 8.976 ± 0.004 Å
• b: 24.23 ± 0.012 Å
• c: 10.021 ± 0.005 Å
• α: 90°
• β: 111.058 ± 0.006°
• γ: 90°
• Cell volume: 2033.9 ± 1.7 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No