Information card for entry 7060968

Structure parameters

• Formula: C21 H27 N5 O9
• Calculated formula: C21 H27 N5 O9
• SMILES: O.n1c(N2CC[NH2+]CC2)ncc2c1N(C=C(C2=O)C(=O)O)CC.[O-]C(=O)c1c(O)c(O)ccc1.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: 9.3506 ± 0.0008 Å
• b: 18.9562 ± 0.0017 Å
• c: 12.9324 ± 0.0011 Å
• α: 90°
• β: 99.673 ± 0.009°
• γ: 90°
• Cell volume: 2259.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1444
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No