Information card for entry 4025348

Structure parameters

• Formula: C31 H23 Br Cl N3 O2 S
• Calculated formula: C31 H23 Br Cl N3 O2 S
• SMILES: Brc1ccc(n2c(S\C(=N/c3ccc(Cl)cc3)c3ccccc3)c(c(c2)C(=O)OCC)c2ncccc2)cc1
• 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: 10.2162 ± 0.0012 Å
• b: 15.3633 ± 0.0017 Å
• c: 17.547 ± 0.002 Å
• α: 90°
• β: 97.588 ± 0.005°
• γ: 90°
• Cell volume: 2730 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No