Information card for entry 4508360

Structure parameters

• Formula: C11 H12 N2 O3 S3
• Calculated formula: C11 H12 N2 O3 S3
• 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: 23.16 ± 0.005 Å
• b: 4.6826 ± 0.0011 Å
• c: 13.811 ± 0.003 Å
• α: 90°
• β: 99.849 ± 0.016°
• γ: 90°
• Cell volume: 1475.7 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0927
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No