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Information card for entry 4086506
Preview
| Coordinates | 4086506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H28 O3 Si |
|---|---|
| Calculated formula | C19 H28 O3 Si |
| SMILES | [Si](/C=C/1OC(=O)c2c1cccc2OC)(C(C)C)(C(C)C)C(C)C |
| Title of publication | Rhodium-Catalyzed Oxidative Coupling of Benzoic Acids with Terminal Alkynes: An Efficient Access to 3-Ylidenephthalides |
| Authors of publication | Liu, Yang; Yang, Yudong; Shi, Yang; Wang, Xiaojie; Zhang, Luoqiang; Cheng, Yangyang; You, Jingsong |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 1350 |
| a | 13.2951 ± 0.0004 Å |
| b | 14.1131 ± 0.0004 Å |
| c | 20.4113 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3829.88 ± 0.18 Å3 |
| Cell temperature | 290.6 ± 0.4 K |
| Ambient diffraction temperature | 290.6 ± 0.4 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1957 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086506.cif |
| 183286 | 2016-06-07 | cif/ Updating files of 4086506 Original log message: Removing empty '_publ_contact_author_name' and '_exptl_crystal_description'. |
4086506.cif |
| 183284 | 2016-06-07 | cif/ Adding structures of 4086506 via cif-deposit CGI script. |
4086506.cif |
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Users of the data should acknowledge the original authors of the
structural data.