Information card for entry 7245976

Structure parameters

• Formula: C23 H25 N3 O9 S
• Calculated formula: C23 H25 N3 O9 S
• SMILES: S1[C@H]2N(C(=C(C1)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@H]([NH3+])c1ccccc1.O=C([O-])c1c(O)cccc1O.O
• Title of publication: Novel pharmaceutical salts of cephalexin with organic counterions: structural analysis and properties
• Authors of publication: Hua, Xiu-Ni; Pan, Xia; Zhu, Yang; Cai, Zhuoer; Song, Qi; Li, Yaozhenhui; Feng, Wenbin; Chen, Xin; Zhang, Hui; Sun, Baiwang
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 54
• Pages of publication: 34843 - 34850
• a: 11.3188 ± 0.0013 Å
• b: 7.2613 ± 0.0009 Å
• c: 14.983 ± 0.002 Å
• α: 90°
• β: 95.858 ± 0.012°
• γ: 90°
• Cell volume: 1225 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0591
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No