Information card for entry 7158412

Structure parameters

• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C1/C(=C\CC[C@]2(O[C@@H]2CC(/C=C/1)(C)C)C)C
• Title of publication: Brønsted acid-induced transannulation of the phytochemical zerumbone.
• Authors of publication: Kashiwazaki, Gengo; Watanabe, Ryo; Tsuzuki, Terutaka; Yamamoto, Chieko; Nishikawa, Atsuya; Ohtomo, Satoru; Yoshikawa, Tomomi; Kitamura, Yuto; Utaka, Yoshimi; Kawai, Yasushi; Tsuchida, Noriko; Kitayama, Takashi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 47
• Pages of publication: 10444 - 10454
• a: 8.183 ± 0.004 Å
• b: 9.828 ± 0.003 Å
• c: 16.544 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.5 ± 0.9 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No