Information card for entry 1543944

Structure parameters

• Formula: C16 H11 Br Cl3 N2 O7 P
• Calculated formula: C16 H11 Br Cl3 N2 O7 P
• SMILES: BrC1=CN([C@@H](P(=O)(OCC)OCC)c2c1c(N(=O)=O)ccc2)C(=O)OCC(Cl)(Cl)Cl
• Title of publication: Enantioselective dearomatization of isoquinolines by anion-binding catalysis en route to cyclic α-aminophosphonates
• Authors of publication: Ray Choudhury, Abhijnan; Mukherjee, Santanu
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 5.5852 ± 0.0004 Å
• b: 15.8761 ± 0.0011 Å
• c: 24.5341 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2175.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No