Information card for entry 7105880

Structure parameters

• Formula: C17 H10 F4 N2
• Calculated formula: C17 H10 F4 N2
• SMILES: Fc1cc2c3n(c4ccccc4c3C)c(nc2cc1)C(F)(F)F
• Title of publication: Synthesis of 6-trifluoromethylindolo[1,2-c]quinazolines and related heterocycles using N-(2-iodophenyl)trifluoroacetimidoyl chlorides as starting material via C–H bond functionalization
• Authors of publication: Jiangtao Zhu; Haibo Xie,; Zixian Chen; Shan Li; Yongming Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1512
• a: 8.7404 ± 0.0012 Å
• b: 8.9622 ± 0.0012 Å
• c: 9.217 ± 0.0012 Å
• α: 91.509 ± 0.002°
• β: 91.58 ± 0.002°
• γ: 112.259 ± 0.002°
• Cell volume: 667.41 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No