Information card for entry 7115765

Structure parameters

• Formula: C22 H24 Br N O
• Calculated formula: C22 H24 Br N O
• SMILES: Brc1ccc(C(=O)N2[C@H]3[C@H](CCC[C@@H]3Cc3ccccc23)CC)cc1
• Title of publication: Facile construction of three contiguous stereogenic centers via dynamic kinetic resolution in asymmetric transfer hydrogenation of quinolines
• Authors of publication: Mu-Wang Chen; Xian-Feng Cai; Zhang-Pei Chen; Lei Shi; Yong-Gui Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12526
• a: 8.705 ± 0.002 Å
• b: 9.823 ± 0.003 Å
• c: 11.361 ± 0.003 Å
• α: 90°
• β: 97.49 ± 0.006°
• γ: 90°
• Cell volume: 963.2 ± 0.4 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: 0.063
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No