Information card for entry 2003958

Structure parameters

• Formula: C25 H25 N3 O4 S
• Calculated formula: C25 H25 N3 O4 S
• SMILES: O=C(N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)c1nc2c(s1)cccc2)OCc1ccccc1
• Title of publication: Prolyl Endopeptidase Inhibitors. III. A Peptidyl α-Keto Benzothiazole Derivative
• Authors of publication: Tsutsumi, S.; Okonogi, T.; Takeuchi, Y.; Kodama, Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1927 - 1929
• a: 10.226 ± 0.001 Å
• b: 9.365 ± 0.001 Å
• c: 12.073 ± 0.002 Å
• α: 90°
• β: 95.58 ± 0.01°
• γ: 90°
• Cell volume: 1150.7 ± 0.3 ų
• Cell temperature: 23 K
• Ambient diffraction temperature: 23 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for significantly intense reflections: 0.2202
• Weighted residual factors for significantly intense reflections: 0.0735
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No