Information card for entry 4113591

Structure parameters

• Chemical name: (E)-(2R,3R,4S)-1-((R)-10,10-Dimethyl-3,3-dioxo-3-thia-4-aza- tricyclo[5.2.1]dec-4-yl)-3-hydroxy-2,4-dimethyl-oct-6-en-1-one
• Formula: C20 H33 N O4 S
• Calculated formula: C20 H33 N O4 S
• SMILES: S1(=O)(=O)N([C@@H]2[C@]3(CC[C@@H](C2)C3(C)C)C1)C(=O)[C@H](C)[C@H](O)[C@@H](C)C/C=C/C
• Title of publication: Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure, and Binding Data
• Authors of publication: Richard Sedrani; Jörg Kallen; Luisa M. Martin Cabrejas; Charles D. Papageorgiou; Francesco Senia; Stefan Rohrbach; Dieter Wagner; Binh Thai; Anne-Marie Jutzi Eme; Julien France; Lukas Oberer; Grety Rihs; Gerhard Zenke; Jürgen Wagner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3849 - 3859
• a: 11.095 ± 0.002 Å
• b: 7.211 ± 0.001 Å
• c: 13.267 ± 0.002 Å
• α: 90°
• β: 101.47 ± 0.01°
• γ: 90°
• Cell volume: 1040.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No