Information card for entry 2222894

Structure parameters

• Common name: {[(4-bromophenyl)sulfonyl]amino}acetic acid
• Chemical name: 2-(4-Bromobenzenesulfonamido)acetic acid
• Formula: C8 H8 Br N O4 S
• Calculated formula: C8 H8 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)NCC(=O)O)cc1
• Title of publication: 2-(4-Bromobenzenesulfonamido)acetic acid
• Authors of publication: Arshad, Muhammad Nadeem; Khan, Islam Ullah; Shafiq, Muhammad; Khan, Muhammad Naeem; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1816
• a: 5.0042 ± 0.0004 Å
• b: 7.9997 ± 0.0006 Å
• c: 13.2289 ± 0.0011 Å
• α: 79.691 ± 0.004°
• β: 88.667 ± 0.005°
• γ: 81.404 ± 0.004°
• Cell volume: 515.18 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes