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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241181.cif 2241181.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241181.cif 2241181.hkl |
| 159563 | 2015-10-03 | cif/ hkl/ Adding structures of 2241181 via cif-deposit CGI script. |
2241181.cif 2241181.hkl |
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Users of the data should acknowledge the original authors of the
structural data.