Information card for entry 7159246

Structure parameters

• Chemical name: 2-((2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino)benzoic acid
• Formula: C19 H18 N2 O5 S
• Calculated formula: C19 H18 N2 O5 S
• SMILES: S(=O)(C)C.O=C1NC(=O)C(=C1Nc1ccccc1C(=O)O)c1ccccc1
• Title of publication: Synthesis of 2-carboxyaniline-substituted maleimides from 2'-nitrochalcones.
• Authors of publication: Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Ganusenko, Daniil D.; Kurenkov, Igor A.; Leontiev, Alexander V.; Aksenov, Alexander V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3156 - 3166
• a: 9.711 ± 0.0001 Å
• b: 8.912 ± 0.0001 Å
• c: 20.7791 ± 0.0002 Å
• α: 90°
• β: 99.215 ± 0.001°
• γ: 90°
• Cell volume: 1775.11 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No