Information card for entry 2235577

Structure parameters

• Chemical name: 1-(2-Chloroethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Formula: C7 H7 Cl N4 O
• Calculated formula: C7 H7 Cl N4 O
• SMILES: ClCCn1ncc2c1nc[nH]c2=O
• Title of publication: 1-(2-Chloroethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Authors of publication: Khazi, Mohammed Iqbal A.; Fathima, Nikhath; Belavagi, Ningaraddi S.; Begum, Noor Shahina; Khazi, I. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2083
• a: 4.6448 ± 0.0001 Å
• b: 8.0792 ± 0.0001 Å
• c: 22.7335 ± 0.0004 Å
• α: 90°
• β: 93.554 ± 0.001°
• γ: 90°
• Cell volume: 851.46 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes