Information card for entry 4026416

Structure parameters

• Formula: C8 H8 O S
• Calculated formula: C8 H8 O S
• Title of publication: Solid-State Thiotropolone: An Extremely Rapid Intramolecular Proton Transfer
• Authors of publication: Takahisa Machiguchi; Toshio Hasegawa; Hideki Saitoh; Shinichi Yamabe; Shoko Yamazaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5457 - 5460
• a: 8.186 ± 0.006 Å
• b: 8.136 ± 0.005 Å
• c: 11.66 ± 0.005 Å
• α: 90°
• β: 109.45 ± 0.05°
• γ: 90°
• Cell volume: 732.3 ± 0.8 ų
• Cell temperature: 123 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 significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 2.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No