Information card for entry 3500133

Structure parameters

• Common name: Empagliflozin
• Chemical name: 2-[4-chloro-3-({4-[(oxolan-3-yl)oxy]phenyl}methyl) phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• Formula: C23 H27 Cl O7
• Calculated formula: C23 H27 Cl O7
• Title of publication: Empagliflozin
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2023
• a: 5.6107 ± 0.0002 Å
• b: 9.2303 ± 0.0004 Å
• c: 39.4699 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2044.08 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0356
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes