Information card for entry 4037557

Structure parameters

• Formula: C19 H22 O2
• Calculated formula: C19 H22 O2
• SMILES: O=C1C(=C(CCC21C(=O)c1c(C2)cc(cc1C)C)CC)C
• Title of publication: Divergent Syntheses of Spiroindanones and 2-Substituted 1-Indanones by Ruthenium-Catalyzed Tandem Coupling and Cyclization of Aromatic Acids with α,β-Unsaturated Ketones.
• Authors of publication: Wang, Jia-Ni; Chen, Si-Qi; Liu, Zhong-Wen; Shi, Xian-Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1348 - 1362
• a: 12.8547 ± 0.0016 Å
• b: 16.926 ± 0.002 Å
• c: 7.0925 ± 0.0009 Å
• α: 90°
• β: 102.502 ± 0.003°
• γ: 90°
• Cell volume: 1506.6 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153.08 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: 0.0998
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2813
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No