Information card for entry 1517961

Structure parameters

• Formula: C19 H17 N O6 S
• Calculated formula: C19 H17 N O6 S
• SMILES: S(c1ccc(OC)cc1)C(=O)[C@]1([C@H](c2ccccc2OC1=O)CN(=O)=O)C
• Title of publication: Organocatalytic route to dihydrocoumarins and dihydroquinolinones in all stereochemical configurations.
• Authors of publication: Engl, Oliver D.; Fritz, Sven P.; Käslin, Alexander; Wennemers, Helma
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5454 - 5457
• a: 24.1913 ± 0.0012 Å
• b: 6.4335 ± 0.0003 Å
• c: 11.2245 ± 0.0006 Å
• α: 90°
• β: 91.281 ± 0.002°
• γ: 90°
• Cell volume: 1746.49 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No