Information card for entry 1503021

Structure parameters

• Formula: C41 H39 Cl N2 O12 S2
• Calculated formula: C41 H39 Cl N2 O12 S2
• SMILES: c1cc(ccc1C(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]([C@H](C3(c4ccc(c(c4)Cc4ccc(cc4)OCC)Cl)SCCCS3)OC(=O)c3ccc(cc3)N(=O)=O)O1)OC(C)(C)O2)N(=O)=O
• Title of publication: Stereoselective synthesis of a dioxa-bicyclo[3.2.1]octane SGLT2 inhibitor.
• Authors of publication: Mascitti, Vincent; Préville, Cathy
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2940 - 2943
• a: 10.8049 ± 0.0002 Å
• b: 17.5738 ± 0.0003 Å
• c: 21.5909 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099.75 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No