Information card for entry 7210427

Structure parameters

• Formula: C12 H14 N5 O7
• Calculated formula: C12 H15 N5 O7
• SMILES: OC(=O)/C=C\C(=O)[O-].O(Cn1c[nH+]c2c(=O)[nH]c(nc12)N)CCO
• 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: 8.7526 ± 0.0008 Å
• b: 12.8631 ± 0.0011 Å
• c: 14.0334 ± 0.0014 Å
• α: 67.419 ± 0.009°
• β: 86.643 ± 0.008°
• γ: 74.314 ± 0.008°
• Cell volume: 1402.7 ± 0.3 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: 0.0682
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No