Information card for entry 7155141

Structure parameters

• Formula: C22 H30 N2 O10
• Calculated formula: C22 H30 N2 O10
• SMILES: [C@H]12C(=O)N(C)C(=O)[C@H]1[C@](C(=O)OC)(CC(=O)OC)N([C@H]2CC(C)C)/C(=C/C(=O)OC)C(=O)OC.[C@@H]12C(=O)N(C)C(=O)[C@@H]1[C@@](C(=O)OC)(CC(=O)OC)N([C@@H]2CC(C)C)/C(=C/C(=O)OC)C(=O)OC
• 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: 13.234 ± 0.003 Å
• b: 9.2233 ± 0.0016 Å
• c: 20.475 ± 0.004 Å
• α: 90°
• β: 102.781 ± 0.006°
• γ: 90°
• Cell volume: 2437.3 ± 0.8 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: 0.1397
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No