Information card for entry 7155461

Structure parameters

• Chemical name: (S)-1-(6-Methoxybenzofuran-2-yl)-2-nitroethanol
• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: O[C@@H](CN(=O)=O)c1oc2c(c1)ccc(OC)c2
• Title of publication: Efficient synthesis of chiral benzofuryl β-amino alcohols via a catalytic asymmetric Henry reaction.
• Authors of publication: Chen, Wei; Zhou, Zhao-Hui; Chen, Hong-Bin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1530 - 1536
• a: 7.993 ± 0.004 Å
• b: 12.54 ± 0.005 Å
• c: 10.604 ± 0.004 Å
• α: 90°
• β: 102.751 ± 0.008°
• γ: 90°
• Cell volume: 1036.7 ± 0.8 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No