Information card for entry 2242334

Structure parameters

• Chemical name: 6-Methoxy-1,3-benzoxathiol-2-one
• Formula: C9 H8 O3 S
• Calculated formula: C9 H8 O3 S
• SMILES: C1(=O)Oc2c(ccc(c2)OCC)S1
• Title of publication: Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives
• Authors of publication: de Chazin, Eliza; de Sanches, Paola; Vasconcelos, Thatyana R. A.; Gomes, Claudia R. B.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 78 - 82
• a: 3.9149 ± 0.0006 Å
• b: 10.3237 ± 0.0012 Å
• c: 11.7003 ± 0.0014 Å
• α: 66.526 ± 0.006°
• β: 81.11 ± 0.009°
• γ: 84.349 ± 0.009°
• Cell volume: 428.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes