Information card for entry 7104213

Structure parameters

• Common name: (1S*)-2-((2S*)-3-Allyl-2-butyl-2,3-dihydro-1,3-benzoxazol-2- yl) -1-cyclohexyl-2,2-difluoroethan-1-ol
• Chemical name: (1S*)-2-[(2S*)-3-Allyl-2-butyl-2,3-dihydro-1,3-benzoxazol-2-yl] -1-cyclohexyl-2,2-difluoroethan-1-ol
• Formula: C22 H31 F2 N O2
• Calculated formula: C22 H31 F2 N O2
• SMILES: O[C@@H](C1CCCCC1)C(F)(F)[C@@]1(Oc2ccccc2N1CC=C)CCCC.O[C@H](C1CCCCC1)C(F)(F)[C@]1(Oc2ccccc2N1CC=C)CCCC
• Title of publication: Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction.
• Authors of publication: Yanai, Hikaru; Taguchi, Takeo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1034 - 1036
• a: 12.9702 ± 0.0011 Å
• b: 13.2002 ± 0.0011 Å
• c: 13.844 ± 0.0012 Å
• α: 76.353 ± 0.001°
• β: 68.134 ± 0.001°
• γ: 67.333 ± 0.001°
• Cell volume: 2017.9 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No