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Information card for entry 7116306
Preview
| Coordinates | 7116306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 O3 |
|---|---|
| Calculated formula | C25 H18 O3 |
| SMILES | C(=O)([C@@]12C(=O)c3ccccc3[C@H]2C(=C1c1ccccc1)c1ccccc1)OC.C(=O)([C@]12C(=O)c3ccccc3[C@@H]2C(=C1c1ccccc1)c1ccccc1)OC |
| Title of publication | An efficient route to highly strained cyclobutenes: indium-catalyzed reactions of enynals with alkynes. |
| Authors of publication | Liang, Renxiao; Jiang, Huanfeng; Zhu, Shifa |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 25 |
| Pages of publication | 5530 - 5533 |
| a | 11.129 ± 0.0001 Å |
| b | 10.015 ± 0.0001 Å |
| c | 16.4841 ± 0.0002 Å |
| α | 90° |
| β | 94.211 ± 0.001° |
| γ | 90° |
| Cell volume | 1832.31 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116306.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116306.cif |
| 134890 | 2015-04-06 | cif/ Updating files of 7116306 Original log message: Adding full bibliography for 7116306.cif. |
7116306.cif |
| 129378 | 2015-01-06 | cif/ Adding structures of 7116306 via cif-deposit CGI script. |
7116306.cif |
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