Information card for entry 1529257

Structure parameters

• Formula: C19 H20 N2 O5 S
• Calculated formula: C19 H20 N2 O5 S
• SMILES: S(=O)(=O)(N1CC[C@@H](C1=O)[C@H](CN(=O)=O)c1ccccc1)c1ccc(C)cc1
• Title of publication: An Efficient One-Pot Approach to the Construction of Chiral Nitrogen-Containing Heterocycles under Mild Conditions.
• Authors of publication: Feng, Huan-Xi; Tan, Rui; Liu, Yan-Kai
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3794 - 3797
• a: 11.1369 ± 0.0006 Å
• b: 12.7954 ± 0.0006 Å
• c: 13.7775 ± 0.0006 Å
• α: 90°
• β: 105.869 ± 0.005°
• γ: 90°
• Cell volume: 1888.49 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No