Information card for entry 2241659

Structure parameters

• Common name: canagliflozin
• Chemical name: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>,6<i>R</i>)-2-(3-{[5-(4-Fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3,4,5-triol hemihydrate
• Formula: C24 H26 F O5.5 S
• Calculated formula: C24 H26 F O5.5 S
• SMILES: c1(ccc(cc1)F)c1ccc(Cc2cc(ccc2C)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)s1.O
• Title of publication: Crystal structure of canagliflozin hemihydrate
• Authors of publication: Liu, Kai-Hang; Gu, Jian-Ming; Hu, Xiu-Rong; Tang, Gu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 734 - 736
• a: 8.4259 ± 0.0004 Å
• b: 11.4264 ± 0.0007 Å
• c: 45.706 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4400.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1699
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes