Information card for entry 7210428

Structure parameters

• Formula: C13 H19 N5 O7
• Calculated formula: C13 H19 N5 O7
• SMILES: O=C(O)CCCC(=O)O.O(CCO)Cn1c2nc([nH]c(=O)c2nc1)N
• Title of publication: Simultaneously enhancing the solubility and permeability of acyclovir by crystal engineering approach
• Authors of publication: Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6457
• a: 8.1849 ± 0.001 Å
• b: 8.8476 ± 0.0009 Å
• c: 11.6567 ± 0.0012 Å
• α: 70.21 ± 0.009°
• β: 86.985 ± 0.009°
• γ: 80.948 ± 0.009°
• Cell volume: 784.39 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No