Information card for entry 2233341

Structure parameters

• Chemical name: 2-(5-Fluoro-2,3-dioxoindolin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
• Formula: C16 H18 F N3 O2 S2
• Calculated formula: C16 H18 F N3 O2 S2
• SMILES: S=C(SCCN1C(=O)C(=O)c2cc(F)ccc12)N1CCN(CC1)C
• Title of publication: 2-(5-Fluoro-2,3-dioxoindolin-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
• Authors of publication: Wang, Yao; Lin, Hui-Hui; Cao, Sheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o94 - o95
• a: 10.0258 ± 0.0004 Å
• b: 15.9925 ± 0.0006 Å
• c: 11.0016 ± 0.0005 Å
• α: 90°
• β: 106.656 ± 0.003°
• γ: 90°
• Cell volume: 1689.96 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes