Information card for entry 4025349

Structure parameters

• Formula: C33 H26 Cl3 N3 O4 S
• Calculated formula: C33 H26 Cl3 N3 O4 S
• SMILES: s1c(N(c2ccccc2)C(=N/c2ccc(Cl)cc2)/c2ccccc2)c(c(c1C(=O)OC)C(=O)OC)c1ncccc1.C(Cl)Cl
• Title of publication: Orthogonal Synthesis of Densely Functionalized Pyrroles and Thiophenes from the Reactions of Imidazo[1,5-a]pyridine Carbene-Derived Zwitterions with Electron-Deficient Alkynes
• Authors of publication: Ying Cheng; Jiang-Hua Peng; Jia-Qi Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2382 - 2388
• a: 12.869 ± 0.003 Å
• b: 12.864 ± 0.003 Å
• c: 19.102 ± 0.004 Å
• α: 90°
• β: 95.39 ± 0.03°
• γ: 90°
• Cell volume: 3148.3 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No