Information card for entry 1545429

Structure parameters

• Formula: C21 H20 O3
• Calculated formula: C21 H20 O3
• SMILES: O(c1ccc(C2=C(/C(=C/c3ccc(OC)cc3)CC2=O)C)cc1)C
• Title of publication: Rhodium-Catalyzed Intermolecular Carbonylative [2 + 2 + 1] Cycloaddition of Alkynes Using Alcohol as the Carbon Monoxide Source for the Formation of Cyclopentenones.
• Authors of publication: Kim, Ju Hyun; Song, Taemoon; Chung, Young Keun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1248 - 1251
• a: 11.8946 ± 0.0009 Å
• b: 18.6719 ± 0.0014 Å
• c: 7.5647 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.1 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No