Information card for entry 4515835

Structure parameters

• Formula: C13 H11 N3 O
• Calculated formula: C13 H11 N3 O
• SMILES: [nH]1c(=O)cc(n2nccc12)c1ccc(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: 9.3064 ± 0.0006 Å
• b: 9.4101 ± 0.0006 Å
• c: 12.8642 ± 0.0008 Å
• α: 90.662 ± 0.002°
• β: 105.308 ± 0.002°
• γ: 100.426 ± 0.002°
• Cell volume: 1066.57 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No