Information card for entry 1555005

Structure parameters

• Formula: C28 H32 N4 O2
• Calculated formula: C28 H32 N4 O2
• SMILES: O=C(OC(C)(C)C)[C@@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)[C@@H](N=N#N)c1ccccc1
• Title of publication: Asymmetric Synthesis of Substituted anti-β-Fluorophenylalanines.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Frost, Aileen B.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2254 - 2257
• a: 11.32263 ± 0.00012 Å
• b: 11.32263 ± 0.00012 Å
• c: 35.383 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3928.44 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1369
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No