Information card for entry 2018076

Structure parameters

• Chemical name: 2-(Benzoylsulfanyl)acetic acid
• Formula: C9 H8 O3 S
• Calculated formula: C9 H8 O3 S
• SMILES: O=C(c1ccccc1)SCC(=O)O
• Title of publication: 2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies
• Authors of publication: Rukiah, Mwaffak; Al-Ktaifani, Mahmoud
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o166 - o170
• a: 13.3928 ± 0.0014 Å
• b: 5.1432 ± 0.0005 Å
• c: 14.6577 ± 0.0015 Å
• α: 90°
• β: 112.646 ± 0.0006°
• γ: 90°
• Cell volume: 931.81 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 1.1
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No