Information card for entry 4064666

Structure parameters

• Formula: C17 H20 O2 S
• Calculated formula: C17 H18 O2 S
• SMILES: S(C1OC(=O)C=C1Cc1ccccc1)C1CCCCC1
• Title of publication: Cobalt-Catalyzed Thiolative Lactonization of Alkynes with Double CO Incorporation
• Authors of publication: Higuchi, Yoshihiro; Atobe, Shingo; Tanaka, Michiru; Kamiya, Ikuyo; Yamamoto, Takuya; Nomoto, Akihiro; Sonoda, Motohiro; Ogawa, Akiya
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4539
• a: 10.061 ± 0.002 Å
• b: 11.892 ± 0.003 Å
• c: 13.945 ± 0.003 Å
• α: 90°
• β: 102.126 ± 0.006°
• γ: 90°
• Cell volume: 1631.2 ± 0.6 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No