Information card for entry 1554838

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O=C(OC1Cc2c(cccc2)CC1)c1ccc(cc1)C
• Title of publication: Monocarboxylation and intramolecular coupling of butenylated arenes via palladium-catalyzed C-H activation process.
• Authors of publication: Liu, Rui; Lu, Ze-Hai; Hu, Xiao-Hui; Li, Jun-Li; Yang, Xian-Jin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1489 - 1492
• a: 14.026 ± 0.0015 Å
• b: 8.7035 ± 0.0009 Å
• c: 12.0599 ± 0.0012 Å
• α: 90°
• β: 104.008 ± 0.002°
• γ: 90°
• Cell volume: 1428.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No