Information card for entry 7128335

Structure parameters

• Formula: C16 H14 F N3
• Calculated formula: C16 H14 F N3
• SMILES: Fc1ccc(N2=NN(/C(=C/c3ccccc3)C=2)C)cc1
• Title of publication: Constructing fused N-heterocycles from unprotected mesoionic N-heterocyclic olefins and organic azides <i>via</i> diazo transfer.
• Authors of publication: Liang, Qiuming; Hayashi, Kasumi; Zeng, Yimin; Jimenez-Santiago, Jose L; Song, Datong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 50
• Pages of publication: 6137 - 6140
• a: 11.0959 ± 0.0005 Å
• b: 15.0897 ± 0.0007 Å
• c: 16.0556 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2688.3 ± 0.2 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No