Information card for entry 7155710

Structure parameters

• Formula: C13 H12 F3 N3 O
• Calculated formula: C13 H12 F3 N3 O
• SMILES: c1(ccc(cc1)C#N)/C(=N\N1CCOCC1)C(F)(F)F
• Title of publication: Visible-light mediated directed perfluoroalkylation of hydrazones
• Authors of publication: Ji, Heng; Ni, Hui-qiong; Zhi, Peng; Xi, Zi-wei; Wang, Wei; Shi, Jian-jun; Shen, Yong-miao
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.2713 ± 0.0011 Å
• b: 15.4059 ± 0.0017 Å
• c: 10.6562 ± 0.0014 Å
• α: 90°
• β: 100.751 ± 0.004°
• γ: 90°
• Cell volume: 1334.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No