Information card for entry 1543154

Structure parameters

• Formula: C20 H18 Br N O3
• Calculated formula: C20 H18 Br N O3
• SMILES: Brc1ccc(cc1)/C=C/[C@@H]1CC(=O)C[C@@H](c2ccccc2)[C@@H]1N(=O)=O
• Title of publication: “On Water” Organocatalyzed [4 + 2] Cycloaddition of Enones and Nitro Dienes for the Enantioselective Synthesis of Densely Substituted Cyclohexanones
• Authors of publication: Vamisetti, Ganga B.; Chowdhury, Raghunath; Kumar, Mukesh; Ghosh, Sunil K.
• Journal of publication: Organic Letters
• Year of publication: 2016
• a: 5.9479 ± 0.0005 Å
• b: 12.3464 ± 0.0013 Å
• c: 12.9363 ± 0.0012 Å
• α: 90°
• β: 99.635 ± 0.008°
• γ: 90°
• Cell volume: 936.58 ± 0.15 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: 0.1018
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No