Information card for entry 1507343

Structure parameters

• Formula: C17 H21 F2 N O3
• Calculated formula: C17 H21 F2 N O3
• SMILES: N([C@H]1[C@H](CC=CCC1(F)F)/C(OCC)=O)c1ccc(OC)cc1.N([C@@H]1[C@@H](CC=CCC1(F)F)/C(OCC)=O)c1ccc(OC)cc1
• Title of publication: Diastereoselective synthesis of fluorinated, seven-membered beta-amino acid derivatives via ring-closing metathesis.
• Authors of publication: Fustero, Santos; Bartolomé, Ana; Sanz-Cervera, Juan F; Sánchez-Roselló, María; arcía Soler, Juan; Ramírez de Arellano, Carmen; Fuentes, Antonio Simón
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2523 - 2526
• a: 16.8027 ± 0.0001 Å
• b: 10.6195 ± 0.0001 Å
• c: 19.6975 ± 0.0002 Å
• α: 90°
• β: 106.934 ± 0.001°
• γ: 90°
• Cell volume: 3362.35 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No