Information card for entry 1513103

Structure parameters

• Formula: C17 H11 Cl N2 O5
• Calculated formula: C17 H11 Cl N2 O5
• SMILES: Clc1ccc([C@@H]2C(=Cc3c(C2)c(N(=O)=O)cc(N(=O)=O)c3)C=O)cc1
• Title of publication: Formation of Dihydronaphthalenes via Organocatalytic Enatioselective Michael-Aldol Cascade Reactions with Arylalkanes.
• Authors of publication: Li, Xiangmin; Wang, Sinan; Li, Tengfei; Li, Jian; Li, Hao; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5634 - 5637
• a: 12.08 ± 0.002 Å
• b: 9.919 ± 0.002 Å
• c: 13.7 ± 0.003 Å
• α: 90°
• β: 90.45 ± 0.03°
• γ: 90°
• Cell volume: 1641.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No