Information card for entry 2201571

Structure parameters

• Formula: C11 H13 Br N4 O2
• Calculated formula: C11 H13 Br N4 O2
• SMILES: Brc1n(nc2c1ncnc2OC)C1OCCCC1
• Title of publication: 3-Bromo-7-methoxy-2-(tetrahydropyran-2-yl)pyrazolo[4,3-<i>d</i>]pyrimidine
• Authors of publication: Gainsford, Graeme J.; Evans, Gary B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1021 - o1022
• a: 12.4224 ± 0.0004 Å
• b: 17.1489 ± 0.0005 Å
• c: 5.668 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1207.46 ± 0.06 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes