Information card for entry 4023460

Structure parameters

• Formula: C22 H30 N2 O
• Calculated formula: C22 H30 N2 O
• SMILES: O=C(N(c1c(cccc1[C@H](CC)C)[C@@H](CC)C)C)Nc1ccccc1
• 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: 10.857 ± 0.003 Å
• b: 13.362 ± 0.003 Å
• c: 14.312 ± 0.003 Å
• α: 90°
• β: 108.463 ± 0.004°
• γ: 90°
• Cell volume: 1969.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No