Information card for entry 1556037

Structure parameters

• Formula: C23 H18 O2
• Calculated formula: C23 H18 O2
• SMILES: O=C(C1=C(O[C@@H](C1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Organocatalytic Cloke-Wilson Rearrangement: DABCO-Catalyzed Ring Expansion of Cyclopropyl Ketones to 2,3-Dihydrofurans.
• Authors of publication: Zhang, Jingfang; Tang, Yuhai; Wei, Wen; Wu, Yong; Li, Yang; Zhang, Junjie; Zheng, Yuansuo; Xu, Silong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3043 - 3046
• a: 6.0965 ± 0.0003 Å
• b: 7.8294 ± 0.0003 Å
• c: 17.9271 ± 0.0008 Å
• α: 90°
• β: 96.951 ± 0.002°
• γ: 90°
• Cell volume: 849.41 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No