Information card for entry 1514944

Structure parameters

• Formula: C26 H25 F3 N2 O4
• Calculated formula: C26 H25 F3 N2 O4
• SMILES: N#CC[C@H]1c2ccccc2[C@H]2N1c1cc(ccc1C2(C(=O)OC(C)C)C(=O)OC(C)C)C(F)(F)F
• 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: 8.6711 ± 0.0003 Å
• b: 9.4306 ± 0.0004 Å
• c: 29.5986 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.39 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1087
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections: 0.2219
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No