Information card for entry 7112507

Structure parameters

• Formula: C37 H43 Cl O17
• Calculated formula: C37 H43 Cl O17
• Title of publication: On the importance of synthetic organic chemistry in drug discovery: reflections on the discovery of antidiabetic agent ertugliflozin
• Authors of publication: Mascitti, Vincent; Thuma, Benjamin A.; Smith, Aaron C.; Robinson, Ralph P.; Brandt, Thomas; Kalgutkar, Amit S.; Maurer, Tristan S.; Samas, Brian; Sharma, Raman
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 101
• a: 16.0735 ± 0.0005 Å
• b: 7.0772 ± 0.0002 Å
• c: 18.7585 ± 0.0006 Å
• α: 90°
• β: 113.351 ± 0.001°
• γ: 90°
• Cell volume: 1959.1 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No