Information card for entry 2012368

Structure parameters

• Chemical name: 8,9-Dimethoxy-6,10b-dihydro-1-oxo-5H-thiazolo[2,3-a]isoquinolin-3-one
• Formula: C13 H15 N O4 S
• Calculated formula: C13 H15 N O4 S
• SMILES: S1(CC(=O)N2CCc3cc(c(cc3C12)OC)OC)=O
• Title of publication: Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
• Authors of publication: Gzella, Andrzej; Rozwadowska, Maria D.; Sulima, Agnieszka
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1454 - 1456
• a: 19.967 ± 0.002 Å
• b: 7.5484 ± 0.0009 Å
• c: 9.1666 ± 0.0013 Å
• α: 90°
• β: 102.967 ± 0.011°
• γ: 90°
• Cell volume: 1346.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No