Information card for entry 1506804

Structure parameters

• Formula: C19 H27 F N2 O3
• Calculated formula: C19 H27 F N2 O3
• SMILES: O(C(=O)N1[C@H]([C@H](O)c2c(c(F)ncc2)CC(=C)C)CCC1)C(C)(C)C
• Title of publication: Design, synthesis and evaluation of a PLG tripeptidomimetic based on a pyridine scaffold.
• Authors of publication: Saitton, Stina; Del Tredici, Andria L.; Mohell, Nina; Vollinga, Roeland C.; Boström, Dan; Kihlberg, Jan; Luthman, Kristina
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2004
• Journal volume: 47
• Journal issue: 26
• Pages of publication: 6595 - 6602
• a: 9.907 ± 0.0004 Å
• b: 10.077 ± 0.0003 Å
• c: 19.678 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.51 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No