Information card for entry 7241347

Structure parameters

• Formula: C28 H33 N6 O8 P
• Calculated formula: C28 H33 N6 O8 P
• SMILES: [P@@](=O)(Oc1ccccc1)(NCCOCc1ccccc1)CO[C@@H](Cn1c2ncnc(N)c2nc1)C.O=C(O)/C=C/C(=O)O
• Title of publication: Improving the solubility and bioavailability of anti-hepatitis B drug PEC via PEC‒fumaric acid cocrystal
• Authors of publication: Li, Long; Yin, Xian-Hong; Diao, Kai-Sheng
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 59
• Pages of publication: 36125 - 36134
• a: 13.7013 ± 0.0006 Å
• b: 6.4058 ± 0.0004 Å
• c: 17.3373 ± 0.001 Å
• α: 90°
• β: 96.021 ± 0.005°
• γ: 90°
• Cell volume: 1513.26 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No