Information card for entry 2105586

Structure parameters

• Formula: C7 H8 O2 S
• Calculated formula: C7 H8 O2 S
• SMILES: COc1ccsc1C(=O)C
• Title of publication: Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents
• Authors of publication: Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 963 - 974
• a: 7.5941 ± 0.0009 Å
• b: 7.8219 ± 0.001 Å
• c: 7.9811 ± 0.0009 Å
• α: 63.112 ± 0.005°
• β: 64.66 ± 0.005°
• γ: 89.636 ± 0.005°
• Cell volume: 371.7 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No