Information card for entry 7244628

Structure parameters

• Formula: C18 H14 Br N5 O2
• Calculated formula: C18 H14 Br N5 O2
• SMILES: Brc1ccc(Nc2n[nH]c3ncn(c(=O)c23)c2ccc(OC)cc2)cc1
• Title of publication: Three-component microwave-assisted synthesis of 3,5-disubstituted pyrazolo[3,4-d]pyrimidin-4-ones
• Authors of publication: Ng, Jia Hui; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 8323 - 8332
• a: 6.3686 ± 0.0003 Å
• b: 7.5121 ± 0.0003 Å
• c: 17.5514 ± 0.0005 Å
• α: 85.174 ± 0.003°
• β: 80.226 ± 0.003°
• γ: 88.51 ± 0.003°
• Cell volume: 824.51 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No