Information card for entry 7128147

Structure parameters

• Formula: C15 H16 Br N O4
• Calculated formula: C15 H16 Br N O4
• SMILES: Brc1ccc(cc1)[C@@H](C#C)N(CC(=O)OC)CC(=O)OC
• Title of publication: Asymmetric copper-catalyzed propargylic amination with amine hydrochloride salts.
• Authors of publication: Huang, Jian; Kong, Han-Han; Li, Si-Jia; Zhang, Rui-Jin; Qian, Hao-Dong; Li, Dan-Ran; He, Jin-Yu; Zheng, Yi-Nuo; Xu, Hao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 38
• Pages of publication: 4674 - 4677
• a: 6.6884 ± 0.001 Å
• b: 13.82 ± 0.002 Å
• c: 8.53 ± 0.0013 Å
• α: 90°
• β: 92.21 ± 0.002°
• γ: 90°
• Cell volume: 787.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0639
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No