Information card for entry 1558807

Structure parameters

• Formula: C18 H17 Br2 N O
• Calculated formula: C18 H17 Br2 N O
• SMILES: Br[C@@]1([C@@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1.Br[C@]1([C@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1
• Title of publication: Pd-catalyzed stereoselective tandem ring-opening amination/cyclization of vinyl gamma-lactones: Access to caprolactam diversity
• Authors of publication: Xie, Jianing; Li, Xuetong; Kleij, Arjan Willem
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.0644 ± 0.001 Å
• b: 7.055 ± 0.0006 Å
• c: 17.3068 ± 0.0015 Å
• α: 90°
• β: 94.551 ± 0.002°
• γ: 90°
• Cell volume: 1590.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No