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Information card for entry 1513437
Preview
| Coordinates | 1513437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 O3 |
|---|---|
| Calculated formula | C21 H18 O3 |
| SMILES | c1(c(c(cc(c1)c1ccccc1)c1ccccc1)C(=O)OCC)O |
| Title of publication | Gold-Catalyzed Benzannulation of 5-Hydroxy-3-oxoalk-6-ynoate Esters to o-Phenolic Esters. |
| Authors of publication | Teo, Wan Teng; Rao, Weidong; Ng, Charmaine Jia Huan; Koh, Shaun Wei Yong; Chan, Philip Wai Hong |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1248 - 1251 |
| a | 8.9589 ± 0.0003 Å |
| b | 9.9488 ± 0.0004 Å |
| c | 10.2552 ± 0.0004 Å |
| α | 115.145 ± 0.0011° |
| β | 98.6848 ± 0.0012° |
| γ | 96.7865 ± 0.0012° |
| Cell volume | 800.79 ± 0.05 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1513437.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. |
1513437.cif |
| 104566 | 2014-03-11 | cif/ Adding structures of 1513437 via cif-deposit CGI script. |
1513437.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.