Information card for entry 4515834

Structure parameters

• Formula: C20 H14 F3 N3 O
• Calculated formula: C20 H14 F3 N3 O
• SMILES: FC(F)(F)c1nn2c(c3ccccc3)cc(=O)[nH]c2c1c1ccc(C)cc1
• Title of publication: A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.
• Authors of publication: Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.
• Journal of publication: ACS combinatorial science
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 256 - 260
• a: 10.0456 ± 0.0008 Å
• b: 7.8337 ± 0.0006 Å
• c: 21.6495 ± 0.0016 Å
• α: 90°
• β: 100.829 ± 0.003°
• γ: 90°
• Cell volume: 1673.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No