Information card for entry 1514300

Structure parameters

• Formula: C21 H20 Br N O4
• Calculated formula: C21 H20 Br N O4
• SMILES: Brc1c2NC(=O)[C@@]3([C@H]([C@H]4C(=CC=CC=C4)C[C@@H]3O)C(=O)OCC)c2ccc1
• Title of publication: Organocatalytic [4+2] addition reactions via tetraenamine intermediate
• Authors of publication: Stiller, Julian; Poulsen, Pernille H.; Cruz, David Cruz; Dourado, Jorge; Davis, Rebecca L.; Jørgensen, Karl Anker
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 2052
• a: 10.3326 ± 0.0005 Å
• b: 6.3617 ± 0.0003 Å
• c: 14.1521 ± 0.0007 Å
• α: 90°
• β: 96.731 ± 0.002°
• γ: 90°
• Cell volume: 923.85 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0384
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No