Information card for entry 7155136

Structure parameters

• Formula: C21 H24 N2 O6
• Calculated formula: C21 H24 N2 O6
• SMILES: [C@@H]12CCCCN2[C@@](C(=O)OC)(CC(=O)OC)[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1.[C@H]12CCCCN2[C@](C(=O)OC)(CC(=O)OC)[C@H]2[C@@H]1C(=O)N(C2=O)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: 9.3547 ± 0.0017 Å
• b: 10.5618 ± 0.0019 Å
• c: 11.822 ± 0.002 Å
• α: 63.544 ± 0.005°
• β: 75.007 ± 0.005°
• γ: 71.573 ± 0.005°
• Cell volume: 982.5 ± 0.3 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: 0.0854
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No