Information card for entry 4025489

Structure parameters

• Formula: C34 H29 N5 O12 S
• Calculated formula: C34 H29 N5 O12 S
• SMILES: S(c1nc2n([C@@H]3[C@@H](OC(=O)C)[C@H](O[C@@H]3N2c2ccc(N(=O)=O)cc2)[C@H](OC(=O)C)COC(=O)C)c(=O)c1c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Unusual Aryl Migration in a Mesomeric Betaine in the Solid and Liquid State: Mechanistic Insights into the SNAr Reaction
• Authors of publication: David Cantillo; Martín Ávalos; Reyes Babiano; Pedro Cintas; José L. Jiménez; Mark E. Light; Juan C. Palacios
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4300 - 4303
• a: 16.1087 ± 0.0002 Å
• b: 17.1285 ± 0.0003 Å
• c: 24.1506 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6663.58 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No