Information card for entry 7119630

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: O=C1CCCc2c(oc(c12)c1ccc(C)cc1)C
• Title of publication: Gold-catalyzed ring-expansion through acyl migration to afford furan-fused polycyclic compounds.
• Authors of publication: Zhang, Changyuan; Jiang, Huanfeng; Zhu, Shifa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2677 - 2680
• a: 7.5822 ± 0.0004 Å
• b: 8.8509 ± 0.0005 Å
• c: 10.0505 ± 0.0006 Å
• α: 93.807 ± 0.005°
• β: 110.4 ± 0.005°
• γ: 92.911 ± 0.005°
• Cell volume: 628.81 ± 0.07 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No