Information card for entry 1503271

Structure parameters

• Formula: C26 H22 Cl4 N3 O2
• Calculated formula: C26 H22 Cl4 N3 O2
• SMILES: [C@@](c1ccc(cc1)Cl)(c1ccc(cc1)C#N)(C=C)N(c1ccc(cc1)OC)C(=O)NC.C(Cl)(Cl)Cl
• Title of publication: Sequential double α-arylation of N-allylureas by asymmetric deprotonation and N→C aryl migration.
• Authors of publication: Tetlow, Daniel J.; Hennecke, Ulrich; Raftery, James; Waring, Michael J.; Clarke, David S.; Clayden, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5442 - 5445
• a: 10.006 ± 0.003 Å
• b: 11.099 ± 0.003 Å
• c: 11.923 ± 0.003 Å
• α: 80.594 ± 0.006°
• β: 85.493 ± 0.007°
• γ: 89.428 ± 0.007°
• Cell volume: 1302.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No