Information card for entry 1554863

Structure parameters

• Formula: C11 H7 F3 N2 O2
• Calculated formula: C11 H7 F3 N2 O2
• SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)c1c(O)cccc1
• Title of publication: Silver-mediated synthesis of novel 3-CF3/CN/phosphonate-substituted pyrazoles as pyrrolomycin analogues from 3-formylchromones and diazo compounds
• Authors of publication: Peng, Xiaofeng; Zhang, Xiaofei; Li, Shunyao; Lu, Yunfu; Lan, Lefu; Yang, Chunhao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1775
• a: 5.41 ± 0.002 Å
• b: 17.433 ± 0.007 Å
• c: 11.237 ± 0.004 Å
• α: 90°
• β: 93.29 ± 0.007°
• γ: 90°
• Cell volume: 1058 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1046
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No