Information card for entry 7128276

Structure parameters

• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: O1C(c2c(C1=O)c(C)ccc2)CC(=O)c1ccccc1
• Title of publication: Rh-Catalyzed cascade C-H activation/C-C cleavage/cyclization of carboxylic acids with cyclopropanols.
• Authors of publication: Wang, Siqi; Miao, Erfei; Wang, Hao; Song, Bichao; Huang, Wei; Yang, Weibo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 48
• Pages of publication: 5929 - 5932
• a: 16.843 ± 0.011 Å
• b: 5.48 ± 0.002 Å
• c: 15.129 ± 0.006 Å
• α: 90°
• β: 111.15 ± 0.02°
• γ: 90°
• Cell volume: 1302.3 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1339
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No