Information card for entry 1507247

Structure parameters

• Formula: C13 H17 F6 N O3
• Calculated formula: C13 H17 F6 N O3
• SMILES: O([C@H](C=C)C[C@H](NC(=O)C(F)(F)F)CC(C)C)C(=O)C(F)(F)F
• Title of publication: Extensively stereodiversified scaffolds for use in diversity-oriented library synthesis.
• Authors of publication: Gierasch, Tiffany Malinky; Shi, Zhangjie; Verdine, Gregory L.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 621 - 624
• a: 10.111 ± 0.002 Å
• b: 10.227 ± 0.002 Å
• c: 17.082 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.4 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0947
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No