Information card for entry 2009621

Structure parameters

• Formula: C6 H10 O2 S
• Calculated formula: C6 H10 O2 S
• SMILES: CCCC1=CCS1(=O)=O
• Title of publication: 2-<i>n</i>-Propylthiete sulfone
• Authors of publication: Gainsford, G.J.; Woolhouse, A.D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 606 - 607
• a: 12.463 ± 0.003 Å
• b: 7.7459 ± 0.0017 Å
• c: 7.6212 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 1.627
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No