Information card for entry 2201903

Structure parameters

• Chemical name: 2-(2-hydroxyphenyl)-1,3-dithiane
• Formula: C10 H12 O S2
• Calculated formula: C10 H12 O S2
• SMILES: S1C(SCCC1)c1c(O)cccc1
• Title of publication: 2-(2-Hydroxyphenyl)-1,3-dithiane
• Authors of publication: Anwar Usman; Hoong-Kun Fun; Nemai C. Ganguly; Mrityunjoy Datta; Kumaresh Ghosh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o773 - o775
• a: 10.4039 ± 0.0007 Å
• b: 11.0435 ± 0.0008 Å
• c: 17.7471 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2039.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes