Information card for entry 2017918

Structure parameters

• Common name: DAPT
• Chemical name: <i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}- (<i>S</i>)-phenylglycine <i>tert</i>-butyl ester
• Formula: C23 H26 F2 N2 O4
• Calculated formula: C23 H26 F2 N2 O4
• SMILES: C(=O)(Cc1cc(F)cc(F)c1)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1)C
• Title of publication: <i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}-(<i>S</i>)-phenylglycine <i>tert</i>-butyl ester (DAPT): an inhibitor of γ-secretase, revealing fine electronic and hydrogen-bonding features
• Authors of publication: Czerwinski, Andrzej; Valenzuela, Francisco; Afonine, Pavel; Dauter, Miroslawa; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o585 - o588
• a: 5.49 ± 0.005 Å
• b: 15.72 ± 0.015 Å
• c: 24.82 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2142 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes