Information card for entry 7128981

Structure parameters

• Formula: C12 H15 N3 O
• Calculated formula: C12 H15 N3 O
• SMILES: [O-]c1n(n[n+](c1)c1c(cc(cc1C)C)C)C
• 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: 10.765 ± 0.004 Å
• b: 8.899 ± 0.003 Å
• c: 37.044 ± 0.015 Å
• α: 90°
• β: 94.947 ± 0.013°
• γ: 90°
• Cell volume: 3536 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No