Information card for entry 2212160

Structure parameters

• Common name: adefovir dipivoxil
• Chemical name: 9-{2-[Bis(pivaloyloxymethoxy)phosphinylmethoxy]ethyl}adenine dihydrate
• Formula: C20 H36 N5 O10 P
• Calculated formula: C20 H36 N5 O10 P
• SMILES: P(=O)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)COCCn1c2ncnc(N)c2nc1.O.O
• Title of publication: 9-{2-[Bis(pivaloyloxymethoxy)phosphinylmethoxy]ethyl}adenine dihydrate
• Authors of publication: Ying Chang; Qi-Tai Zheng; Yang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1014 - o1015
• a: 6.059 ± 0.0012 Å
• b: 11.221 ± 0.002 Å
• c: 20.972 ± 0.004 Å
• α: 93.88 ± 0.03°
• β: 97.49 ± 0.03°
• γ: 102.97 ± 0.03°
• Cell volume: 1370.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes