Information card for entry 7108182

Structure parameters

• Common name: (R,R)-(-)-1,6-Bis(o-chlorophenyl)-1,6-diphenylhexa-2,4-diyn- 1,6-diol 3-methylcyclohexanone clathrate
• Chemical name: (R,R)-(-)-1,6-Bis(o-chlorophenyl)-1,6-diphenylhexa-2,4-diyn-1,6-diol 3-methylcyclohexanone clathrate
• Formula: C44 H44 Cl2 O4
• Calculated formula: C44 H44 Cl2 O4
• SMILES: Clc1c([C@@](O)(C#CC#C[C@](O)(c2c(Cl)cccc2)c2ccccc2)c2ccccc2)cccc1.O=C1CCC[C@H](C1)C.O=C1C[C@@H](CCC1)C
• Title of publication: Enhanced enantioselectivity of 3-methylcyclohexanone by mixed diol host compounds
• Authors of publication: L.R.Nassimbeni; Hong Su; Tanith-Lee Curtin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8526
• a: 8.5231 ± 0.0008 Å
• b: 8.7974 ± 0.0009 Å
• c: 13.1011 ± 0.0013 Å
• α: 91.629 ± 0.002°
• β: 99.871 ± 0.002°
• γ: 102.048 ± 0.002°
• Cell volume: 944.37 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No