Information card for entry 4029694

Structure parameters

• Formula: C21 H27 Cl N2 O2
• Calculated formula: C21 H27 Cl N2 O2
• SMILES: Clc1ccc([C@H](N(C)C(=O)Nc2ccc(OC)cc2)[C@@H](C(C)C)C)cc1.Clc1ccc([C@@H](N(C)C(=O)Nc2ccc(OC)cc2)[C@H](C(C)C)C)cc1
• Title of publication: Carbolithiation of N-alkenyl ureas and N-alkenyl carbamates.
• Authors of publication: Lefranc, Julien; Minassi, Alberto; Clayden, Jonathan
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 628 - 632
• a: 18.293 ± 0.002 Å
• b: 22.343 ± 0.003 Å
• c: 9.9739 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4076.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No