Information card for entry 1554409

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O=C1[C@](c2c(C=C1)cccc2)([C@H]1CCCC1=O)CC=C.O=C1[C@@](c2c(C=C1)cccc2)([C@@H]1CCCC1=O)CC=C
• Title of publication: Dearomatization of naphthols using oxy-allyl cations: efficient construction of α-all-carbon quaternary center-containing 2-(2-oxocycloalkyl)cycloalkyl diketones
• Authors of publication: Yang, Binmiao; Zhai, Xuejie; Feng, Shubo; Shao, Zhihui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 2794
• a: 9.0575 ± 0.0017 Å
• b: 12.288 ± 0.002 Å
• c: 12.993 ± 0.003 Å
• α: 90°
• β: 94.793 ± 0.002°
• γ: 90°
• Cell volume: 1441 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0735
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No