Information card for entry 1572297

Structure parameters

• Formula: C18 H25 N3 O4 S
• Calculated formula: C18 H25 N3 O4 S
• SMILES: S(=O)(=O)(N(CCC)CCC)c1ccc(C(=O)[O-])cc1.Nc1cc[nH+]cc1
• Title of publication: Synthesis, Characterization, and Analysis of Probenecid and Pyridine Compound Salts
• Authors of publication: Zhang, Menglong; Hou, Xinyu; Yu, Fuhai; Zhang, Liang; Hou, Baohong; Zhou, Lina; Xie, Chuang; Wu, Songgu; Chen, Wei
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 670
• a: 7.1146 ± 0.0001 Å
• b: 11.2314 ± 0.0002 Å
• c: 24.3877 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1948.75 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No