Information card for entry 1507090

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O=C1c2c(CC(C1(O)C=C)(C)C)cccc2
• Title of publication: New ring-expansion reactions of hydroxy propenoyl cyclic compounds under palladium(0)/phosphine-catalyzed conditions
• Authors of publication: Nagao, Yoshimitsu; Tanaka, Satoru; Ueki, Akiharu; Kumazawa, Masunori; Goto, Satoru; Ooi, Takashi; Sano, Shigeki; Shiro, Motoo
• Journal of publication: Organic Letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2133 - 2136
• a: 13.224 ± 0.001 Å
• b: 10.135 ± 0.001 Å
• c: 18.076 ± 0.001 Å
• α: 90°
• β: 108.44 ± 0.01°
• γ: 90°
• Cell volume: 2298.3 ± 0.3 ų
• Cell temperature: 93.2 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 significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No