Information card for entry 7155132

Structure parameters

• Formula: C22 H26 N2 O6
• Calculated formula: C22 H26 N2 O6
• SMILES: [C@H]12CCCN2[C@](C(=O)OCC)(CC(=O)OCC)[C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1.[C@@H]12CCCN2[C@@](C(=O)OCC)(CC(=O)OCC)[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: 11.095 ± 0.0013 Å
• b: 10.2803 ± 0.0013 Å
• c: 19.4298 ± 0.0019 Å
• α: 90°
• β: 109.348 ± 0.006°
• γ: 90°
• Cell volume: 2091 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No