Information card for entry 2101986

Structure parameters

• Chemical name: 1-(2-Nitrophenylthio)-2,5-pyrrolidinedione
• Formula: C10 H8 N2 O4 S
• Calculated formula: C10 H8 N2 O4 S
• SMILES: S(c1c(N(=O)=O)cccc1)N1C(=O)CCC1=O
• Title of publication: Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione
• Authors of publication: Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 58 - 67
• a: 7.918 ± 0.005 Å
• b: 13.132 ± 0.005 Å
• c: 10.983 ± 0.005 Å
• α: 90°
• β: 110.7 ± 0.3°
• γ: 90°
• Cell volume: 1068 ± 2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes