Information card for entry 7152798

Structure parameters

• Formula: C14 H13 F3 N4 O2
• Calculated formula: C14 H13 F3 N4 O2
• SMILES: c1(c(c2ccc3c(C(F)(F)F)nn(c3n2n1)C)C(=O)OCC)C
• Title of publication: Development of a new cascade reaction for convergent synthesis of pyrazolo[1,5-a]quinoline derivatives under transition-metal-free conditions.
• Authors of publication: Kato, Jun-Ya; Aoyama, Hiroshi; Yokomatsu, Tsutomu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1171 - 1178
• a: 8.0135 ± 0.0007 Å
• b: 15.0651 ± 0.0013 Å
• c: 22.7939 ± 0.0019 Å
• α: 90°
• β: 90.291 ± 0.001°
• γ: 90°
• Cell volume: 2751.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0501
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No