Information card for entry 2010673

Structure parameters

• Common name: none
• Chemical name: 3-Ethoxy-4-[(1'R,2'S)-(2'-hydroxy-1',2'-diphenyl)ethylamino]-3-cyclobutene- 1,2-dione
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: O[C@@H](c1ccccc1)[C@H](NC1=C(OCC)C(=O)C1=O)c1ccccc1
• Title of publication: The new chiral ligand 3-ethoxy-4-[(1<i>R</i>,2<i>S</i>)-(2-hydroxy-1,2-diphenylethyl)amino]-3-cyclobutene-1,2-dione
• Authors of publication: Zhou, Haibing; Yuan, Yi; Chan, Albert S. C.; Yang, Teng-Kuei; Xie, Rugang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: e57 - e57
• a: 10.758 ± 0.002 Å
• b: 15.879 ± 0.003 Å
• c: 11.04 ± 0.002 Å
• α: 90°
• β: 112.74 ± 0.01°
• γ: 90°
• Cell volume: 1739.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes