Information card for entry 7151607

Structure parameters

• Formula: C11 H19 N O5
• Calculated formula: C11 H19 N O5
• SMILES: O=C1OC[C@@H](C1)[C@H](NC(=O)OC(C)(C)C)CO
• Title of publication: Synthesis of (2S,3S)-3'-fluoroisoleucine.
• Authors of publication: Charrier, Jean-Damien; Hadfield, David S.; Hitchcock, Peter B.; Young, Douglas W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 797 - 802
• a: 6.4668 ± 0.0005 Å
• b: 10.4584 ± 0.0004 Å
• c: 19.4553 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.81 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No