Information card for entry 4030597

Structure parameters

• Formula: C17 H16 Br N O3
• Calculated formula: C17 H16 Br N O3
• SMILES: Brc1cc(ccc1)[C@@H]1[C@H](N(=O)=O)[C@H](c2ccccc2)OCC1
• Title of publication: Merging asymmetric Henry reaction with organocatalytic cascade reaction for the construction of a chiral indolizidine alkaloid skeleton.
• Authors of publication: Zhou, Yirong; Yang, Qin; Shen, Jian; Chen, Xin; Peng, Yiyuan; Gong, Yuefa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1446 - 1456
• a: 10.1519 ± 0.0009 Å
• b: 11.209 ± 0.001 Å
• c: 14.0068 ± 0.0013 Å
• α: 90°
• β: 97 ± 0.001°
• γ: 90°
• Cell volume: 1582 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No