Information card for entry 2217537

Structure parameters

• Chemical name: 2-(1,3-Dithian-2-ylidene)-1-phenylbutane-1,3-dione
• Formula: C13 H12 O2 S2
• Calculated formula: C13 H12 O2 S2
• SMILES: S1C(=C(C(=O)c2ccccc2)C(=O)C)SCC1
• Title of publication: 2-(1,3-Dithian-2-ylidene)-1-phenylbutane-1,3-dione
• Authors of publication: Lan-cui Zhang; Na Li; Xiao-Hui Li; Cui-ying Huang; Guang-hua Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o534 - o534
• a: 7.812 ± 0.003 Å
• b: 5.5115 ± 0.0018 Å
• c: 14.628 ± 0.005 Å
• α: 90°
• β: 103.876 ± 0.004°
• γ: 90°
• Cell volume: 611.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes