Information card for entry 2234178

Structure parameters

• Chemical name: Diisopropyl {[(<i>R</i>)-2-(2-Amino-6-chloro-9<i>H</i>-purin-9-yl)- 1-methylethoxy]methyl}phosphonate
• Formula: C15 H25 Cl N5 O4 P
• Calculated formula: C15 H25 Cl N5 O4 P
• SMILES: Clc1nc(nc2n(cnc12)C[C@H](OCP(=O)(OC(C)C)OC(C)C)C)N
• Title of publication: Diisopropyl {[(<i>R</i>)-2-(2-amino-6-chloro-9<i>H</i>-purin-9-yl)-1-methylethoxy]methyl}phosphonate
• Authors of publication: Zhao, Guobao; He, Xinhua; Zhong, Bohua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o936
• a: 7.7991 ± 0.0012 Å
• b: 13.95 ± 0.002 Å
• c: 18.053 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes