Information card for entry 4022691

Structure parameters

• Formula: C22 H22 Br N O
• Calculated formula: C22 H22 Br N O
• SMILES: Brc1c([C@@H]2N(C(=O)[C@]3([C@H]2C=CCC3)C)Cc2ccccc2)cccc1.Brc1c([C@H]2N(C(=O)[C@@]3([C@@H]2C=CCC3)C)Cc2ccccc2)cccc1
• 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: 9.9446 ± 0.0008 Å
• b: 9.985 ± 0.0008 Å
• c: 11.1069 ± 0.0008 Å
• α: 83.49 ± 0.001°
• β: 71.078 ± 0.001°
• γ: 60.611 ± 0.001°
• Cell volume: 907.62 ± 0.12 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: 0.0432
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No