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Information card for entry 1518724
Preview
| Coordinates | 1518724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 14239b |
|---|---|
| Formula | C31 H28 O4 Si |
| Calculated formula | C31 H28 O4 Si |
| SMILES | [Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@@H](C1=CC[C@@H](C2=O)[C@@H]31)c1c(OC)cccc1)(C)(C)C.[Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@H](C1=CC[C@H](C2=O)[C@H]31)c1c(OC)cccc1)(C)(C)C |
| Title of publication | Intramolecular [4 + 2] Trapping of a Hexadehydro-Diels-Alder (HDDA) Benzyne by Tethered Arenes. |
| Authors of publication | Pogula, Vedamayee D.; Wang, Tao; Hoye, Thomas R. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 856 - 859 |
| a | 14.0146 ± 0.0007 Å |
| b | 10.5314 ± 0.0005 Å |
| c | 16.6752 ± 0.0008 Å |
| α | 90° |
| β | 100.775 ± 0.003° |
| γ | 90° |
| Cell volume | 2417.8 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518724.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518724.cif |
| 132985 | 2015-03-04 | cif/ Updating files of 1518723, 1518724 Original log message: Adding full bibliography for 1518723--1518724.cif. |
1518724.cif |
| 131732 | 2015-02-12 | cif/ Adding structures of 1518723, 1518724 via cif-deposit CGI script. |
1518724.cif |
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