Information card for entry 1514946

Structure parameters

• Formula: C27 H27 F3 N2 O4
• Calculated formula: C27 H27 F3 N2 O4
• SMILES: FC(F)(F)c1cc2N3[C@@H](CC#N)Cc4c([C@@H]3C(c2cc1)(C(=O)OC(C)C)C(=O)OC(C)C)cccc4
• Title of publication: Catalytic enantioselective electrocyclic cascades
• Authors of publication: Maciver, Eleanor E.; Knipe, Peter C.; Cridland, Andrew P.; Thompson, Amber L.; Smith, Martin D.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 537
• a: 10.8509 ± 0.0001 Å
• b: 9.3445 ± 0.0001 Å
• c: 12.7734 ± 0.0002 Å
• α: 90°
• β: 107.297 ± 0.0015°
• γ: 90°
• Cell volume: 1236.6 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0369
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9957
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No