Information card for entry 7155133

Structure parameters

• Formula: C14 H18 N2 O6 S
• Calculated formula: C14 H18 N2 O6 S
• SMILES: C1N2[C@@H](CS1)[C@H]1C(=O)N(C(=O)[C@H]1[C@@]2(C(=O)OC)CC(=O)OC)C.C1N2[C@H](CS1)[C@@H]1C(=O)N(C(=O)[C@@H]1[C@]2(C(=O)OC)CC(=O)OC)C
• 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: 7.952 ± 0.002 Å
• b: 12.865 ± 0.003 Å
• c: 16.507 ± 0.004 Å
• α: 90°
• β: 107.409 ± 0.012°
• γ: 90°
• Cell volume: 1611.4 ± 0.7 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: 0.0688
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No