Information card for entry 2204662

Structure parameters

• Common name: Captafol
• Chemical name: 2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1H-isoindole- 1,3(2H)-dione
• Formula: C10 H9 Cl4 N O2 S
• Calculated formula: C10 H9 Cl4 N O2 S
• SMILES: S(N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(Cl)(Cl)C(Cl)Cl
• Title of publication: 2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Rao, K. S.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2406 - o2407
• a: 10.567 ± 0.008 Å
• b: 6.674 ± 0.005 Å
• c: 19.427 ± 0.015 Å
• α: 90°
• β: 91.715 ± 0.012°
• γ: 90°
• Cell volume: 1369.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1251
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes