Information card for entry 2020854

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>,6<i>R</i>)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylsulfanyl)tetrahydro-2<i>H</i>-pyran-3,4,5-triol monohydrate
• Formula: C21 H27 Cl O6 S
• Calculated formula: C21 H27 Cl O6 S
• SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1c1cc(c(cc1)Cl)Cc1ccc(cc1)OCC)O)O)O)SC.O
• Title of publication: Hydrogen-bonded structures and interaction energies in two forms of the SGLT-2 inhibitor sotagliflozin
• Authors of publication: Gelbrich, Thomas; Adamer, Verena; Stefinovic, Marijan; Thaler, Andrea; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 4.4659 ± 0.0003 Å
• b: 9.8994 ± 0.0008 Å
• c: 48.073 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes