Information card for entry 7155462

Structure parameters

• Common name: Chloride substitute
• Chemical name: (S)-1-(5-Chlorobenzofuran-2-yl)-2-nitroethanol
• Formula: C10 H8 Cl N O4
• Calculated formula: C10 H8 Cl N O4
• SMILES: Clc1cc2cc(oc2cc1)[C@@H](O)CN(=O)=O
• 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: 5.5571 ± 0.0002 Å
• b: 5.6305 ± 0.0002 Å
• c: 32.3624 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.6 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No