Information card for entry 2228177

Structure parameters

• Chemical name: 2-(2,3-Dioxoindolin-1-yl)ethyl 4-(4-nitrophenyl)piperazine-1-carbodithioate
• Formula: C21 H20 N4 O4 S2
• Calculated formula: C21 H20 N4 O4 S2
• SMILES: c1(ccc(cc1)N1CCN(CC1)C(=S)SCCN1c2ccccc2C(=O)C1=O)N(=O)=O
• Title of publication: 2-(2,3-Dioxoindolin-1-yl)ethyl 4-(4-nitrophenyl)piperazine-1-carbodithioate
• Authors of publication: Wang, Yao; Wan, Chong-Qing; Cao, Sheng-Li; Zheng, Tingting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2243
• a: 34.4244 ± 0.0008 Å
• b: 6.8754 ± 0.0002 Å
• c: 17.9938 ± 0.0004 Å
• α: 90°
• β: 103.185 ± 0.001°
• γ: 90°
• Cell volume: 4146.53 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes