Information card for entry 4037558

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O=C1c2c(C)cccc2CC1CCC(=O)CC
• 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: 12.6874 ± 0.0003 Å
• b: 7.3742 ± 0.0002 Å
• c: 27.9567 ± 0.0007 Å
• α: 90°
• β: 98.825 ± 0.002°
• γ: 90°
• Cell volume: 2584.65 ± 0.11 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No