Information card for entry 7203892

Structure parameters

• Formula: C14 H19 N O4 S
• Calculated formula: C14 H19 N O4 S
• SMILES: S1(OC[C@@H]([C@H]2N1CCc1cc(OC)c(OC)cc21)C)=O.S1(OC[C@H]([C@@H]2N1CCc1cc(OC)c(OC)cc21)C)=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: 8.3082 ± 0.0007 Å
• b: 12.308 ± 0.001 Å
• c: 7.5713 ± 0.0005 Å
• α: 105.084 ± 0.006°
• β: 92.26 ± 0.007°
• γ: 104.576 ± 0.007°
• Cell volume: 718.91 ± 0.1 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No