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Information card for entry 4511980
Preview
| Coordinates | 4511980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O6 |
|---|---|
| Calculated formula | C18 H16 O6 |
| SMILES | O1C(=O)[C@]2(C(=O)OC)CC=C(C(=O)OC)[C@@H]2C=C1c1ccccc1.O=C1OC(=C[C@H]2[C@]1(C(=O)OC)CC=C2C(=O)OC)c1ccccc1 |
| Title of publication | Phosphine-Catalyzed Annulation Reactions of 2-Butynoate and α-Keto Esters: Synthesis of Cyclopentene Derivatives |
| Authors of publication | Mbofana, Curren T.; Miller, Scott J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3671 |
| a | 10.209 ± 0.0002 Å |
| b | 11.5382 ± 0.0002 Å |
| c | 15.259 ± 0.0011 Å |
| α | 72.37 ± 0.005° |
| β | 89.09 ± 0.006° |
| γ | 66.272 ± 0.005° |
| Cell volume | 1556.57 ± 0.15 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511980.cif |
| 179666 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511980.cif |
| 124619 | 2014-10-06 | cif/ Updating files of 4511980 Original log message: Adding full bibliography for 4511980.cif. |
4511980.cif |
| 123982 | 2014-09-19 | cif/ Adding structures of 4511980 via cif-deposit CGI script. |
4511980.cif |
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Users of the data should acknowledge the original authors of the
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