Information card for entry 8105392

Structure parameters

• Formula: C19 H18 N4 O6 S
• Calculated formula: C19 H18 N4 O6 S
• SMILES: S(=O)(=O)(NCCC(=O)O)c1cccc(N(=O)=O)c1.n1ccc(cc1)c1ccncc1
• Title of publication: Crystal structure of 3-((3-nitrophenyl)sulfonamido)propanoic acid — 4,4′-bipyridine (1/1), C19H18N4O6S
• Authors of publication: Chen, Xiao-Miao; Liu, Zheng-Jun; Cheng, Jing-Song; Zhao, Rong-Fei; Qin, Lan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1109 - 1111
• a: 8.343 ± 0.004 Å
• b: 7.367 ± 0.003 Å
• c: 31.532 ± 0.014 Å
• α: 90°
• β: 97.398 ± 0.008°
• γ: 90°
• Cell volume: 1921.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No