Information card for entry 1501906

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: C\1(=C\c2ccccc2)[C@@H]2[C@H](C=C[C@H]([C@H](C1)C2)OC(=O)C)OC(=O)C.C\1(=C\c2ccccc2)[C@H]2[C@@H](C=C[C@@H]([C@@H](C1)C2)OC(=O)C)OC(=O)C
• Title of publication: Highly selective cobalt-mediated [6 + 2] cycloaddition of cycloheptatriene and allenes.
• Authors of publication: Clavier, Hervé; Le Jeune, Karel; de Riggi, Innocenzo; Tenaglia, Alphonse; Buono, Gérard
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 308 - 311
• a: 6.6653 ± 0.0001 Å
• b: 8.3058 ± 0.0002 Å
• c: 31.2578 ± 0.0006 Å
• α: 90°
• β: 92.539 ± 0.001°
• γ: 90°
• Cell volume: 1728.75 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No