Information card for entry 7155130

Structure parameters

• Formula: C14 H18 N2 O6
• Calculated formula: C14 H18 N2 O6
• SMILES: C1CC[C@@H]2[C@H]3[C@@H]([C@](C(=O)OC)(CC(=O)OC)N12)C(=O)NC3=O.C1CC[C@H]2[C@@H]3[C@H]([C@@](C(=O)OC)(CC(=O)OC)N12)C(=O)NC3=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: 8.7507 ± 0.0008 Å
• b: 13.2608 ± 0.0011 Å
• c: 12.676 ± 0.0011 Å
• α: 90°
• β: 93.655 ± 0.004°
• γ: 90°
• Cell volume: 1467.9 ± 0.2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1555
• 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