Information card for entry 4022692

Structure parameters

• Formula: C22 H22 Br N O
• Calculated formula: C22 H22 Br N O
• SMILES: Brc1cc([C@@H]2N(C(=O)[C@@H]3[C@@H]2C=CC[C@H]3C)Cc2ccccc2)ccc1.Brc1cc([C@H]2N(C(=O)[C@H]3[C@H]2C=CC[C@@H]3C)Cc2ccccc2)ccc1
• Title of publication: Copper-Catalyzed Multicomponent Cascade Process for the Synthesis of Hexahydro-1H-isoindolones
• Authors of publication: Lei Zhang; Helena C. Malinakova
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1484 - 1487
• a: 8.6239 ± 0.0006 Å
• b: 9.7771 ± 0.0007 Å
• c: 12.6087 ± 0.0009 Å
• α: 103.987 ± 0.001°
• β: 98.481 ± 0.001°
• γ: 113.074 ± 0.001°
• Cell volume: 913.47 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No