Information card for entry 7158413

Structure parameters

• Formula: C15 H23 Cl O2
• Calculated formula: C15 H23 Cl O2
• SMILES: Cl[C@@H]1C(C[C@@H]2[C@@]3(OC[C@@H]([C@@H]3C)[C@@H]3O[C@]23C)C1)(C)C.Cl[C@H]1C(C[C@H]2[C@]3(OC[C@H]([C@H]3C)[C@H]3O[C@@]23C)C1)(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: 9.336 ± 0.002 Å
• b: 12.665 ± 0.004 Å
• c: 12.308 ± 0.004 Å
• α: 90°
• β: 104.355 ± 0.014°
• γ: 90°
• Cell volume: 1409.9 ± 0.7 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No