Information card for entry 2233954

Structure parameters

• Common name: Adefovir dipivoxil 0.5succinic acid
• Chemical name: Bis[(2,2-dimethylpropanoyloxy)methyl] {[2-(6-amino-9<i>H</i>-purin-9-yl)ethoxy]methyl}phosphonate‒succinic acid (2/1)
• Formula: C44 H70 N10 O20 P2
• Calculated formula: C44 H70 N10 O20 P2
• SMILES: C(OP(=O)(OCOC(=O)C(C)(C)C)COCCn1c2c(c(N)ncn2)nc1)OC(=O)C(C)(C)C.c1nc(c2c(n1)n(cn2)CCOCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)N.O=C(CCC(=O)O)O
• Title of publication: Bis[(2,2-dimethylpropanoyloxy)methyl] {[2-(6-amino-9<i>H</i>-purin-9-yl)ethoxy]methyl}phosphonate‒succinic acid (2/1)
• Authors of publication: Jung, Sungyup; Ha, Jeong-Myeong; Kim, Il Won
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o809 - o810
• a: 7.7122 ± 0.0012 Å
• b: 10.1577 ± 0.0015 Å
• c: 19.185 ± 0.003 Å
• α: 80.409 ± 0.008°
• β: 79.718 ± 0.009°
• γ: 80.407 ± 0.008°
• Cell volume: 1443.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes