Information card for entry 2243010

Structure parameters

• Chemical name: 2-[(2-Oxo-2<i>H</i>-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate
• Formula: C13 H14 O6 S
• Calculated formula: C13 H14 O6 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate
• Authors of publication: Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Govindhan, M.; Subramanian, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1123 - 1127
• a: 23.1461 ± 0.0012 Å
• b: 8.2631 ± 0.0004 Å
• c: 14.6374 ± 0.0008 Å
• α: 90°
• β: 97.687 ± 0.004°
• γ: 90°
• Cell volume: 2774.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1977
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes