Information card for entry 1556159

Structure parameters

• Formula: C21 H20 F N3 O
• Calculated formula: C21 H20 F N3 O
• SMILES: Fc1ccc(N2C(=O)N3[C@@](CC2)(C)c2[nH]c4c(c2CC3)cccc4)cc1
• Title of publication: Enantioselective Michael addition/iminium ion cyclization cascades of tryptamine-derived ureas.
• Authors of publication: Aillaud, Isabelle; Barber, David M.; Thompson, Amber L.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2946 - 2949
• a: 7.1383 ± 0.0001 Å
• b: 10.6018 ± 0.0001 Å
• c: 12.0383 ± 0.0001 Å
• α: 90°
• β: 102.375 ± 0.0006°
• γ: 90°
• Cell volume: 889.876 ± 0.017 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: 0.0259
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9678
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No