Information card for entry 4021408

Structure parameters

• Formula: C3 H6 O2 S
• Calculated formula: C3 H6 O2 S
• SMILES: S(C(=O)OC)C
• Title of publication: Toward an Intimate Understanding of the Structural Properties and Conformational Preference of Oxoesters and Thioesters: Gas and Crystal Structure and Conformational Analysis of Dimethyl Monothiocarbonate, CH~3~OC(O)SCH~3~
• Authors of publication: Mauricio F. Erben; Roland Boese; Carlos O. Della Védova; Heinz Oberhammer; Helge Willner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 616 - 622
• a: 12.6406 ± 0.0009 Å
• b: 4.1678 ± 0.0003 Å
• c: 19.9399 ± 0.0014 Å
• α: 90°
• β: 98.164 ± 0.001°
• γ: 90°
• Cell volume: 1039.86 ± 0.13 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No