Information card for entry 7155134

Structure parameters

• Formula: C19 H19 Br N2 O6 S
• Calculated formula: C19 H19 Br N2 O6 S
• SMILES: Brc1ccc(cc1)N1C(=O)[C@H]2[C@@](C(=O)OC)(CC(=O)OC)N3CSC[C@H]3[C@H]2C1=O.Brc1ccc(cc1)N1C(=O)[C@@H]2[C@](C(=O)OC)(CC(=O)OC)N3CSC[C@@H]3[C@@H]2C1=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: 8.8046 ± 0.0014 Å
• b: 10.5597 ± 0.0017 Å
• c: 11.8943 ± 0.0019 Å
• α: 69.617 ± 0.004°
• β: 83.083 ± 0.004°
• γ: 73.659 ± 0.004°
• Cell volume: 994.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No