Information card for entry 4032894

Structure parameters

• Common name: JBK-477
• Formula: C12 H9 N O2 S
• Calculated formula: C12 H9 N O2 S
• SMILES: c12CCOC(=O)c1c(c1ccccc1)sn2
• Title of publication: Synthesis of Bicyclic Isothiazoles through an Intramolecular Rhodium-Catalyzed Transannulation of Cyanothiadiazoles.
• Authors of publication: Seo, Boram; Kim, Hyunseok; Kim, Ya Gob; Baek, Yonghyeon; Um, Kyusik; Lee, Phil Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10574 - 10582
• a: 12.274 ± 0.0004 Å
• b: 11.8466 ± 0.0004 Å
• c: 7.7264 ± 0.0002 Å
• α: 90°
• β: 105.465 ± 0.0013°
• γ: 90°
• Cell volume: 1082.78 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No