Information card for entry 1540594

Structure parameters

• Formula: C21 H16 O4
• Calculated formula: C21 H16 O4
• SMILES: O1C(=O)C2=C(C(=C(C2)c2ccccc2)c2ccc(cc2)C(=O)OC)C1
• Title of publication: Cyclopentadiene Construction via Rh-Catalyzed Carbene/Alkyne Metathesis Terminated with Intramolecular Formal [3 + 2] Cycloaddition.
• Authors of publication: Zheng, Yang; Mao, Jincheng; Weng, Yuecheng; Zhang, Xiaolu; Xu, Xinfang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5638 - 5641
• a: 11.3289 ± 0.0006 Å
• b: 14.3997 ± 0.0007 Å
• c: 19.8404 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3236.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No