Information card for entry 2236479

Structure parameters

• Chemical name: 2-chloro-<i>N</i>-ethyl-9-isopropyl-9<i>H</i>-purine-6-amine
• Formula: C10 H14 Cl N5
• Calculated formula: C10 H14 Cl N5
• SMILES: Clc1nc2n(cnc2c(n1)NCC)C(C)C
• Title of publication: 2-Chloro-<i>N</i>-ethyl-9-isopropyl-9<i>H</i>-purin-6-amine
• Authors of publication: Giovagnoli, Federico Andrés; Rouchal, Michal; Bartoš, Peter; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2759
• a: 8.1385 ± 0.0002 Å
• b: 9.6245 ± 0.0002 Å
• c: 14.8388 ± 0.0003 Å
• α: 90°
• β: 92.997 ± 0.002°
• γ: 90°
• Cell volume: 1160.72 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes