Information card for entry 1515577

Structure parameters

• Formula: C13 H18 F3 N O4
• Calculated formula: C13 H18 F3 N O4
• SMILES: N1(C(=O)C(F)(F)F)CC/C=C/[C@@H](O)[C@@H]2OC(OC[C@@H]12)(C)C
• Title of publication: Total Synthesis of Hyacinthacine A2: Stereocontrolled 5-aza-cyclooctene Photoisomerization and Transannular Hydroamination with Planar-to-Point Chirality Transfer.
• Authors of publication: Royzen, Maksim; Taylor, Michael T.; Deangelis, Andrew; Fox, Joseph M.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2162 - 2165
• a: 9.548 ± 0.004 Å
• b: 5.573 ± 0.002 Å
• c: 13.512 ± 0.005 Å
• α: 90°
• β: 102.084 ± 0.006°
• γ: 90°
• Cell volume: 703.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No