Information card for entry 4500161

Structure parameters

• Common name: beta resoryclic DMSO hemisolvate
• Chemical name: 2,4-hidyroxybenzoic acid DMSO hemisolvate
• Formula: C16 H18 O9 S
• Calculated formula: C16 H18 O9 S
• SMILES: S(=O)(C)C.OC(=O)c1c(O)cc(O)cc1
• Title of publication: Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?
• Authors of publication: Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L.
• Journal of publication: Crystal growth & design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 210 - 220
• a: 6.39832 ± 0.00012 Å
• b: 11.7099 ± 0.0003 Å
• c: 23.2362 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.94 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No