Information card for entry 4023458

Structure parameters

• Formula: C25 H28 N2 O2
• Calculated formula: C25 H28 N2 O2
• SMILES: OC(c1ccccc1)c1cccc(c1N(C)C(=O)Nc1ccccc1)C(C)(C)C
• Title of publication: N,N'-Diarylureas: A New Family of Atropisomers Exhibiting Highly Diastereoselective Reactivity
• Authors of publication: Jonathan Clayden; Hazel Turner; Madeleine Helliwell; Elizabeth Moir
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4415 - 4423
• a: 9.656 ± 0.002 Å
• b: 11.371 ± 0.002 Å
• c: 19.785 ± 0.004 Å
• α: 77.403 ± 0.003°
• β: 87.15 ± 0.004°
• γ: 89.897 ± 0.004°
• Cell volume: 2117.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No