Information card for entry 4127823

Structure parameters

• Formula: C23 H28 O2
• Calculated formula: C23 H28 O2
• SMILES: O=C1[C@]2([C@@H]([C@@H]3[C@H](c4c(cc5c(c4)CCC(=O)CC5)CC3)CC2)CC1)C
• Title of publication: Two-Carbon Ring Expansion of 1-Indanones via Insertion of Ethylene into Carbon-Carbon Bonds.
• Authors of publication: Xia, Ying; Ochi, Shusuke; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13038 - 13042
• a: 7.2034 ± 0.0004 Å
• b: 14.0718 ± 0.0009 Å
• c: 17.7298 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1797.18 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No