Information card for entry 7155131

Structure parameters

• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: [C@@H]12CCCN2[C@@](C(=O)OC)(CC(=O)OC)[C@H]2C(=O)N(C(=O)[C@@H]12)c1ccccc1.[C@H]12CCCN2[C@](C(=O)OC)(CC(=O)OC)[C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1
• 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: 8.7337 ± 0.001 Å
• b: 10.5429 ± 0.0013 Å
• c: 11.3995 ± 0.0014 Å
• α: 64.657 ± 0.004°
• β: 80 ± 0.004°
• γ: 74.626 ± 0.004°
• Cell volume: 912.5 ± 0.19 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: 0.0685
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No