Information card for entry 1555792

Structure parameters

• Formula: C30 H24 N2 O4 S2
• Calculated formula: C30 H24 N2 O4 S2
• SMILES: c1ccccc1c1nsc(c1C(=O)OCC)c1ccc(c2c(c(c3ccccc3)ns2)C(=O)OCC)cc1
• Title of publication: Synthesis of Isothiazole via the Rhodium-Catalyzed Transannulation of 1,2,3-Thiadiazoles with Nitriles.
• Authors of publication: Seo, Boram; Kim, Ya Gob; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5050 - 5053
• a: 10.4528 ± 0.0003 Å
• b: 14.3902 ± 0.0004 Å
• c: 8.7251 ± 0.0003 Å
• α: 90°
• β: 92.7628 ± 0.0015°
• γ: 90°
• Cell volume: 1310.89 ± 0.07 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: 0.1038
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No