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Information card for entry 1514356
Preview
| Coordinates | 1514356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H44 O4 |
|---|---|
| Calculated formula | C42 H44 O4 |
| SMILES | Cc1ccc(cc1)[C@H]1[C@H](c2ccc(cc2)C)C(=C(c2ccccc2)/OC(=O)C(C)(C)C)/C1=C(c1ccccc1)\OC(=O)C(C)(C)C.Cc1ccc(cc1)[C@@H]1[C@@H](c2ccc(cc2)C)C(=C(c2ccccc2)/OC(=O)C(C)(C)C)/C1=C(c1ccccc1)\OC(=O)C(C)(C)C |
| Title of publication | Ambient Intermolecular [2 + 2] Cycloaddition: An Example of Carbophilicity and Oxophilicity Competition in Au/Ag Catalysis. |
| Authors of publication | Su, Yijin; Zhang, Yanwei; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 9 |
| Pages of publication | 2478 - 2481 |
| a | 22.1827 ± 0.0005 Å |
| b | 14.2629 ± 0.0003 Å |
| c | 12.1482 ± 0.0003 Å |
| α | 90° |
| β | 106.072 ± 0.0012° |
| γ | 90° |
| Cell volume | 3693.34 ± 0.15 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1514356.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. |
1514356.cif |
| 112832 | 2014-05-04 | cif/ Updating files of 1514356, 1514357, 1514358 Original log message: Adding full bibliography for 1514356--1514358.cif. |
1514356.cif |
| 109617 | 2014-04-17 | cif/ Adding structures of 1514356 via cif-deposit CGI script. |
1514356.cif |
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