Information card for entry 4515832

Structure parameters

• Formula: C13 H11 N3 O
• Calculated formula: C13 H11 N3 O
• SMILES: [nH]1c(=O)cc(n2nc(cc12)C)c1ccccc1
• 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: 14.7666 ± 0.0012 Å
• b: 20.376 ± 0.0011 Å
• c: 7.0357 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2116.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No