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Information card for entry 2241181
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Coordinates | 2241181.cif |
---|---|
Structure factors | 2241181.hkl |
Original IUCr paper | HTML |
Common name | (2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane |
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Chemical name | 2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane |
Formula | C30 H28 O2 |
Calculated formula | C30 H28 O2 |
SMILES | O1[C@H](O[C@@](c2ccccc2)([C@H]1c1ccccc1)C)C(C)(c1ccccc1)c1ccccc1.O1[C@@H](O[C@](c2ccccc2)([C@@H]1c1ccccc1)C)C(C)(c1ccccc1)c1ccccc1 |
Title of publication | Crystal structure of 2α-(1,1-diphenylethyl)-4-methyl-4α,5α-diphenyl-1,3-dioxolane: the result of a non-acid pinacol rearrangement |
Authors of publication | Kirchner, Richard M.; Corfield, Peter W. R.; Annabi, Michelle; Regan, John; Speina, Kevin; DiProperzio, Anthony; Ciaccio, James A.; Capitani, Joseph F. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 11 |
Pages of publication | 1278 - 1282 |
a | 16.72 ± 0.003 Å |
b | 9.0056 ± 0.0009 Å |
c | 16.6747 ± 0.0012 Å |
α | 90° |
β | 112.04 ± 0.009° |
γ | 90° |
Cell volume | 2327.3 ± 0.5 Å3 |
Cell temperature | 302 ± 2 K |
Ambient diffraction temperature | 302 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1215 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.109 |
Weighted residual factors for all reflections included in the refinement | 0.1327 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241181.html
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