Information card for entry 2009211

Structure parameters

• Common name: 1,3-propane sultone
• Chemical name: 3-hydroxy-1-propanesulfonic acid γ-sultone
• Formula: C3 H6 O3 S
• Calculated formula: C3 H6 O3 S
• SMILES: S1(=O)(=O)OCCC1
• Title of publication: Pseudosymmetry with <i>Z</i>' = 4 in 1,3-propanesultone at 100K
• Authors of publication: Billodeaux, Damon R.; Owens, Clyde V.; Sayes, Christie M.; Soper, Steven A.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2126 - 2129
• a: 9.272 ± 0.002 Å
• b: 11.134 ± 0.008 Å
• c: 10.434 ± 0.005 Å
• α: 90°
• β: 113.86 ± 0.02°
• γ: 90°
• Cell volume: 985.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.049
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes