Information card for entry 7155135

Structure parameters

• Formula: C21 H24 N2 O6 S
• Calculated formula: C21 H24 N2 O6 S
• SMILES: [C@H]12CSCN2[C@](C(=O)OCC)(CC(=O)OCC)[C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1.[C@@H]12CSCN2[C@@](C(=O)OCC)(CC(=O)OCC)[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: 9.954 ± 0.007 Å
• b: 16.203 ± 0.01 Å
• c: 13.457 ± 0.007 Å
• α: 90°
• β: 96.401 ± 0.019°
• γ: 90°
• Cell volume: 2157 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1392
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.3022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No