Information card for entry 7158410

Structure parameters

• Formula: C16 H26 O S
• Calculated formula: C16 H26 O S
• SMILES: S([C@@H]1[C@@H](C(=O)/C=C/C(C/C=C(/CC1)C)(C)C)C)C.S([C@H]1[C@H](C(=O)/C=C/C(C/C=C(/CC1)C)(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: 11.525 ± 0.004 Å
• b: 9.518 ± 0.004 Å
• c: 14.178 ± 0.006 Å
• α: 90°
• β: 98.81 ± 0.015°
• γ: 90°
• Cell volume: 1536.9 ± 1.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No