Information card for entry 7154459

Structure parameters

• Formula: C10 H15 N O6
• Calculated formula: C10 H15 N O6
• SMILES: O=C(OCC)[C@@H]1[C@H](C(OC1=O)(C)C)CN(=O)=O
• Title of publication: Asymmetric Michael addition reactions of nitroalkanes to 2-furanones catalyzed by bifunctional thiourea catalysts.
• Authors of publication: Bai, Zhushuang; Ji, Ling; Ge, Zemei; Wang, Xin; Li, Runtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5363 - 5366
• a: 8.772 ± 0.006 Å
• b: 7.482 ± 0.004 Å
• c: 9.64 ± 0.006 Å
• α: 90°
• β: 113.568 ± 0.015°
• γ: 90°
• Cell volume: 579.9 ± 0.6 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No