Information card for entry 7246540

Structure parameters

• Formula: C15 H20 Br N O2
• Calculated formula: C15 H20 Br N O2
• SMILES: BrCC1(C2(CN(C1=O)C(C)(C)C)C=CC(=O)C=C2)C
• Title of publication: Electrochemical electrophilic bromination/spirocyclization of N-benzyl-acrylamides to brominated 2-azaspiro[4.5]decanes
• Authors of publication: Zhang, Zhongyi; Hou, Zhong-Wei; Chen, Hao; Li, Pinhua; Wang, Lei
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 3543 - 3548
• a: 7.079 ± 0.002 Å
• b: 9.363 ± 0.003 Å
• c: 11.864 ± 0.003 Å
• α: 93.881 ± 0.005°
• β: 97.142 ± 0.005°
• γ: 100.629 ± 0.004°
• Cell volume: 763.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No