Information card for entry 7128983

Structure parameters

• Formula: C23 H21 N3 O
• Calculated formula: C23 H21 N3 O
• SMILES: O=C1N(N=N(=C1c1ccccc1)c1c(C)cc(C)cc1C)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: 21.598 ± 0.006 Å
• b: 10.343 ± 0.003 Å
• c: 18.17 ± 0.005 Å
• α: 90°
• β: 109.301 ± 0.007°
• γ: 90°
• Cell volume: 3830.8 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No