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Information card for entry 7104212
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Coordinates | 7104212.cif |
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Original paper (by DOI) | HTML |
Common name | 3-Benzyl-2-butyl-2-(difluoromethyl)-2,3-dihydro-1,3- benzoxazole |
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Chemical name | 3-Benzyl-2-butyl-2-(difluoromethyl)-2,3-dihydro-1,3-benzoxazole |
Formula | C19 H21 F2 N O |
Calculated formula | C19 H21 F2 N O |
SMILES | N1(C(Oc2c1cccc2)(C(F)F)CCCC)Cc1ccccc1 |
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 | 8.979 ± 0.006 Å |
b | 9.368 ± 0.006 Å |
c | 10.983 ± 0.013 Å |
α | 97.534 ± 0.011° |
β | 97.342 ± 0.011° |
γ | 113.009 ± 0.008° |
Cell volume | 826.5 ± 1.2 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 | 0.071 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1747 |
Weighted residual factors for all reflections included in the refinement | 0.1877 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7104212.html
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