Information card for entry 2101528

Structure parameters

• Formula: C4 H8 O3 S
• Calculated formula: C4 H8 O3 S
• SMILES: O=S1OCCCCO1
• Title of publication: Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K
• Authors of publication: Hellier, D.G.; Luger, P.; Buschmann, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 505 - 508
• a: 6.06 ± 0.003 Å
• b: 11.185 ± 0.008 Å
• c: 9.186 ± 0.004 Å
• α: 90°
• β: 101.32 ± 0.04°
• γ: 90°
• Cell volume: 610.5 ± 0.6 ų
• 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
• Diffraction radiation wavelength: 0.71068 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No