Information card for entry 1512598

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: 7.6333 ± 0.0012 Å
• b: 9.0831 ± 0.0015 Å
• c: 23.858 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No