Information card for entry 1506122

Structure parameters

• Chemical name: N-Phenyl-N'-[(1R,3S)-3-[[[(phenylamino)thioxomethyl]amino] methyl]-3,5,5-trimethylcyclohexyl]thiourea
• Formula: C24 H32 N4 S2
• Calculated formula: C24 H32 N4 S2
• SMILES: S=C(NC[C@@]1(C[C@H](NC(=S)Nc2ccccc2)CC(C1)(C)C)C)Nc1ccccc1
• 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: 7.5688 ± 0.0003 Å
• b: 9.5287 ± 0.0004 Å
• c: 33.9726 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2450.13 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No