Information card for entry 2013213

Structure parameters

• Chemical name: (4-Nitrophenylsulfinyl)acetic acid
• Formula: C8 H7 N O5 S
• Calculated formula: C8 H7 N O5 S
• SMILES: S(=O)(c1ccc(N(=O)=O)cc1)CC(=O)O
• Title of publication: (4-Nitrophenylsulfinyl)acetic acid, a three-dimensional hydrogen-bonded framework built from a combination of two-centre O—H···O and C—H···O hydrogen bonds and a three-centre C—H···(O)~2~ hydrogen bond
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o124 - o126
• a: 13.711 ± 0.0007 Å
• b: 7.3037 ± 0.0003 Å
• c: 9.3537 ± 0.0004 Å
• α: 90°
• β: 93.088 ± 0.002°
• γ: 90°
• Cell volume: 935.33 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes