Information card for entry 2011624

Structure parameters

• Chemical name: 1-(1,3-Dithian-2-yl)-2-phenylethanone
• Formula: C12 H14 O S2
• Calculated formula: C12 H14 O S2
• SMILES: S1C(SCCC1)C(=O)Cc1ccccc1
• Title of publication: 1-(1,3-Dithian-2-yl)-2-phenylethanone
• Authors of publication: Batsanov, Andrei S.; Howard, Judith A. K.; O'Hagan, David; Tavasli, Mustafa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e567 - e568
• a: 11.735 ± 0.001 Å
• b: 9.775 ± 0.001 Å
• c: 20.695 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2373.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes