Information card for entry 7128985

Structure parameters

• Formula: C25 H25 Cl2 N3 O2
• Calculated formula: C25 H25 Cl2 N3 O2
• SMILES: ClCCl.O=C([O-])c1ccccc1.n1(n[n+](cc1)c1c(cc(cc1C)C)C)c1ccccc1
• Title of publication: Dioxygenation of unprotected mesoionic N‑heterocyclic olefins
• Authors of publication: Liang, Qiuming; Hayashi, Kasumi; li, Longfei longfei; Song, Datong
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.279 ± 0.003 Å
• b: 11.539 ± 0.004 Å
• c: 11.879 ± 0.004 Å
• α: 93.664 ± 0.011°
• β: 116.197 ± 0.009°
• γ: 115.492 ± 0.009°
• Cell volume: 1189.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No