Information card for entry 7203890

Structure parameters

• Formula: C13 H19 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: S1(OCCC2N1CCc1cc(OC)c(OC)cc21)=O
• Title of publication: Synthesis and stereochemistry of stereoisomeric 1,2,3-oxathiazino[4,3-a]isoquinolines
• Authors of publication: Sohár, Pál; Forró, Enik; Lázár, László; Bernáth, Gábor; Sillanpää, Reijo; Fülöp, Ferenc
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 287
• a: 10.251 ± 0.001 Å
• b: 9.291 ± 0.001 Å
• c: 14.606 ± 0.001 Å
• α: 90°
• β: 104.329 ± 0.008°
• γ: 90°
• Cell volume: 1347.8 ± 0.2 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections: 1.937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No