Information card for entry 7155142

Structure parameters

• Formula: C18 H22 N2 O7
• Calculated formula: C18 H22 N2 O7
• SMILES: c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@](C(=O)OC)(CC(=O)OC)N(C2)C.O.c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@](C(=O)OC)(CC(=O)OC)N(C2)C.O
• 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: 8.6267 ± 0.0014 Å
• b: 10.6646 ± 0.0015 Å
• c: 11.1642 ± 0.0017 Å
• α: 113.847 ± 0.004°
• β: 92.046 ± 0.005°
• γ: 97.197 ± 0.005°
• Cell volume: 927.8 ± 0.2 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: 0.095
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.143
• 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