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Information card for entry 7104213
Preview
Coordinates | 7104213.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (1S*)-2-((2S*)-3-Allyl-2-butyl-2,3-dihydro-1,3-benzoxazol-2- yl) -1-cyclohexyl-2,2-difluoroethan-1-ol |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7104213.html
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Users of the data should acknowledge the original authors of the
structural data.