Information card for entry 4023457

Structure parameters

• Formula: C22 H30 N2 O2
• Calculated formula: C22 H30 N2 O2
• SMILES: O=C(N(c1c(cccc1C(O)C(C)C)C(C)(C)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: 10.264 ± 0.0012 Å
• b: 10.5302 ± 0.0012 Å
• c: 11.5807 ± 0.0013 Å
• α: 68.234 ± 0.002°
• β: 66.301 ± 0.002°
• γ: 61.125 ± 0.002°
• Cell volume: 978.94 ± 0.19 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: 0.0547
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No