Information card for entry 7060969

Structure parameters

• Formula: C28 H33 N5 O11
• Calculated formula: C28 H33 N5 O11
• SMILES: O=C(O)C1=CN(c2nc(N3CC[NH2+]CC3)ncc2C1=O)CC.Oc1cccc(C(=O)[O-])c1.OC(=O)c1cc(O)ccc1.O.O
• Title of publication: Inspiration for revival of old drugs: improving solubility and avoiding hygroscopicity of pipemidic acid by forming two pharmaceutical salts based on charge-assisted hydrogen bond recognitions
• Authors of publication: Zhang, Yunan; Duan, Yu; Su, Jin; Liu, Lixin; Feng, Yanru; Wu, Lili; Zhang, Lei; Zhang, Yunjie; Zou, Dongyu; Liu, Yingli
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19704 - 19713
• a: 8.0857 ± 0.0007 Å
• b: 12.8969 ± 0.0012 Å
• c: 15.2536 ± 0.0013 Å
• α: 106.133 ± 0.008°
• β: 103.719 ± 0.007°
• γ: 96.363 ± 0.007°
• Cell volume: 1457.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.109
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No