Information card for entry 7155137

Structure parameters

• Formula: C18 H22 N2 O10
• Calculated formula: C18 H22 N2 O10
• SMILES: C(=C\C(=O)OC)(\C(=O)OC)N1[C@](C(=O)OC)(CC(=O)OC)[C@H]2C(=O)N(C(=O)[C@H]2C1)C.C(=C\C(=O)OC)(\C(=O)OC)N1[C@@](C(=O)OC)(CC(=O)OC)[C@@H]2C(=O)N(C(=O)[C@@H]2C1)C
• Title of publication: Molecular diversity of the three-component reaction of α-amino acids, dialkyl acetylenedicarboxylates and N-substituted maleimides.
• Authors of publication: Chen, Liang; Sun, Jing; Xie, Ju; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6497 - 6507
• a: 8.5073 ± 0.0018 Å
• b: 10.502 ± 0.002 Å
• c: 11.966 ± 0.003 Å
• α: 101.061 ± 0.007°
• β: 101.512 ± 0.007°
• γ: 93.112 ± 0.007°
• Cell volume: 1023.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No