Information card for entry 7119004

Structure parameters

• Formula: C25 H28 Br N3 O3
• Calculated formula: C25 H28 Br N3 O3
• SMILES: Brc1ccc(N/N=C\2C=C(C)C(=O)[C@@]3(C2=CC=C2CC[C@@H](C[C@H]32)CCC)C)c(N(=O)=O)c1
• Title of publication: Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition
• Authors of publication: Jakob Blom; Tore Kiilerich Johansen; Frank Jensen; Karl Anker Jorgensen
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7153
• a: 10.064 ± 0.003 Å
• b: 8.502 ± 0.002 Å
• c: 13.718 ± 0.004 Å
• α: 90°
• β: 100.284 ± 0.007°
• γ: 90°
• Cell volume: 1154.9 ± 0.6 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: 0.0463
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No