Information card for entry 2018077

Structure parameters

• Chemical name: 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate
• Formula: C13 H11 N O5 S
• Calculated formula: C13 H11 N O5 S
• SMILES: O=C(ON1C(=O)CCC1=O)CSC(=O)c1ccccc1
• 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: 6.51605 ± 0.00007 Å
• b: 8.52612 ± 0.00009 Å
• c: 12.9191 ± 0.00011 Å
• α: 84.3274 ± 0.0006°
• β: 80.5788 ± 0.0006°
• γ: 69.19 ± 0.0004°
• Cell volume: 661.225 ± 0.012 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.2
• 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