Information card for entry 4109543

Structure parameters

• Formula: C21 H19 Cl N2 O2
• Calculated formula: C21 H19 Cl N2 O2
• SMILES: Clc1ccc([C@]2(N(C(=O)N([C@@]32c2ccccc2C(=O)C=C3)C)C)C)cc1
• Title of publication: Substituted Diarylmethylamines by Stereospecific Intramolecular Electrophilic Arylation of Lithiated Ureas
• Authors of publication: Jonathan Clayden; Jérémy Dufour; Damian M. Grainger; Madeleine Helliwell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7488 - 7489
• a: 7.8274 ± 0.0008 Å
• b: 28.355 ± 0.003 Å
• c: 8.0627 ± 0.0008 Å
• α: 90°
• β: 97.861 ± 0.002°
• γ: 90°
• Cell volume: 1772.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0495
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No