Information card for entry 2009286

Structure parameters

• Common name: 2-benzoyl-2-methyl-1,3-dithiane
• Chemical name: (2-methyl-1,3-dithian-2-yl)phenylmethanone
• Formula: C12 H14 O S2
• Calculated formula: C12 H14 O S2
• SMILES: S1CCCSC1(C)C(=O)c1ccccc1
• Title of publication: 2-Benzoyl-2-methyl-1,3-dithiane
• Authors of publication: Stahl, Ingfried; Schomberg, Iris; Frenzen, Gerlinde
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2179 - 2182
• a: 6.056 ± 0.001 Å
• b: 26.822 ± 0.003 Å
• c: 7.713 ± 0.001 Å
• α: 90°
• β: 106.61 ± 0.01°
• γ: 90°
• Cell volume: 1200.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes