Information card for entry 7150198

Structure parameters

• Formula: C13 H19 F2 N O4
• Calculated formula: C13 H19 F2 N O4
• SMILES: FC1(F)[C@H](O)C=CCC[C@@H](OC(=O)N(CC)CC)C1=O.FC1(F)[C@@H](O)C=CCC[C@H](OC(=O)N(CC)CC)C1=O
• Title of publication: Towards novel difluorinated sugar mimetics; syntheses and conformational analyses of highly-functionalised difluorinated cyclooctenones.
• Authors of publication: Griffith, Gerry A.; Percy, Jonathan M.; Pintat, Stéphane; Smith, Clive A.; Spencer, Neil; Uneyama, Emi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 15
• Pages of publication: 2701 - 2712
• a: 14.526 ± 0.0009 Å
• b: 7.068 ± 0.0005 Å
• c: 13.3397 ± 0.0009 Å
• α: 90°
• β: 91.506 ± 0.001°
• γ: 90°
• Cell volume: 1369.11 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No