Information card for entry 2206423

Structure parameters

• Chemical name: O-Ethyl S-(3-oxoindan-1-yl) dithiocarbonate
• Formula: C12 H12 O2 S2
• Calculated formula: C12 H12 O2 S2
• SMILES: C(=S)(OCC)SC1CC(=O)c2c1cccc2
• Title of publication: <i>O</i>-Ethyl <i>S</i>-(3-oxoindan-1-yl) dithiocarbonate
• Authors of publication: Hartung, Jens; Daniel, Kristina; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2768 - o2769
• a: 11.287 ± 0.006 Å
• b: 11.606 ± 0.006 Å
• c: 9.864 ± 0.006 Å
• α: 90°
• β: 112.39 ± 0.07°
• γ: 90°
• Cell volume: 1194.7 ± 1.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes