Information card for entry 7109175

Structure parameters

• Chemical name: 4,12-Bis{N?-[3,5-bis(trifluoromethyl)phenyl]thioureido}[2.2]paracyclophane
• Formula: C46 H48 F12 N4 O3 S2
• Calculated formula: C46 H48 F12 N4 O3 S2
• SMILES: S=C(Nc1cc(cc(C(F)(F)F)c1)C(F)(F)F)Nc1cc2CCc3c(NC(=S)Nc4cc(cc(C(F)(F)F)c4)C(F)(F)F)cc(CCc1cc2)cc3.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Planar chiral [2.2]paracyclophane-based bis(thiourea) catalyst: application to asymmetric Henry reaction
• Authors of publication: Shinji Kitagaki; Takahiro Ueda; Chisato Mukai
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4030
• a: 14.5099 ± 0.0012 Å
• b: 15.3119 ± 0.0011 Å
• c: 23.0134 ± 0.0018 Å
• α: 90°
• β: 108.682 ± 0.002°
• γ: 90°
• Cell volume: 4843.6 ± 0.7 ų
• Cell temperature: 243 K
• Ambient diffraction temperature: 243 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.324
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No