Information card for entry 4112453

Structure parameters

• Formula: C8 H10 F N O4
• Calculated formula: C8 H10 F N O4
• SMILES: O=C(O)[C@H]1[C@H]2[C@@H]1[C@]([NH3+])(C(=O)[O-])C[C@H]2F
• Title of publication: Complete Relative Stereochemistry of Multiple Stereocenters Using Only Residual Dipolar Couplings
• Authors of publication: Jiangli Yan; Frank Delaglio; Andreas Kaerner; Allen D. Kline; Huaping Mo; Michael J. Shapiro; Tim A. Smitka; Gregory A. Stephenson; Edward R. Zartler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5008 - 5017
• a: 20.065 ± 0.011 Å
• b: 5.741 ± 0.003 Å
• c: 7.394 ± 0.004 Å
• α: 90°
• β: 96.042 ± 0.01°
• γ: 90°
• Cell volume: 847 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No