Information card for entry 2217317

Structure parameters

• Common name: 3-Indolylethylbenzyldithiocarbamate
• Chemical name: Benzyl N-[2-(1<i>H</i>-indol-3-yl)ethyl]dithiocarbamate
• Formula: C18 H18 N2 S2
• Calculated formula: C18 H18 N2 S2
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)SCc1ccccc1
• Title of publication: Benzyl <i>N</i>-[2-(1<i>H</i>-indol-3-yl)ethyl]dithiocarbamate
• Authors of publication: Vembu, Nagarajan; Fronczek, Frank R.; Petit, Celine; Devocelle, Marc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o288 - o289
• a: 34.554 ± 0.01 Å
• b: 5.459 ± 0.002 Å
• c: 8.875 ± 0.003 Å
• α: 90°
• β: 102.522 ± 0.018°
• γ: 90°
• Cell volume: 1634.3 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes