Information card for entry 1512597

Structure parameters

• Formula: C18 H13 F3 N2 O4
• Calculated formula: C18 H13 F3 N2 O4
• SMILES: F[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@H](F)[C@@H](F)c1ccc(N(=O)=O)cc1
• Title of publication: Sequential Deoxyfluorination Approach for the Synthesis of Protected α,β,γ-Trifluoro-δ-amino Acids.
• Authors of publication: Cheerlavancha, Raju; Lawer, Aggie; Cagnes, Marina; Bhadbhade, Mohan; Hunter, Luke
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5562 - 5565
• a: 7.601 ± 0.0015 Å
• b: 15.479 ± 0.003 Å
• c: 14.354 ± 0.003 Å
• α: 90°
• β: 101.76 ± 0.03°
• γ: 90°
• Cell volume: 1653.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No