Information card for entry 4508359

Structure parameters

• Formula: C11 H12 N2 O3 S3
• Calculated formula: C11 H12 N2 O3 S3
• SMILES: S(c1snc(SCC(=O)CC(=O)OCC)c1C#N)C
• Title of publication: Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions
• Authors of publication: Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S.
• Journal of publication: ACS Combinatorial Science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 541
• a: 4.65 ± 0.004 Å
• b: 13.822 ± 0.011 Å
• c: 21.585 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No