Information card for entry 1506121

Structure parameters

• Chemical name: N-Phenyl-N'-[(1R,3S)-3-[[[(phenylamino)oxomethyl]amino] methyl]-3,5,5-trimethylcyclohexyl]urea
• Formula: C24 H32 N4 O2
• Calculated formula: C24 H32 N4 O2
• Title of publication: Asymmetric Morita-Baylis-Hillman reaction catalyzed by isophoronediamine-derived bis(thio)urea organocatalysts.
• Authors of publication: Berkessel, Albrecht; Roland, Katrin; Neudörfl, Jörg M
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4195 - 4198
• a: 9.244 ± 0.0007 Å
• b: 9.5634 ± 0.001 Å
• c: 13.502 ± 0.002 Å
• α: 90°
• β: 106.642 ± 0.006°
• γ: 90°
• Cell volume: 1143.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No