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Information card for entry 1502566
Preview
| Coordinates | 1502566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 O4 |
|---|---|
| Calculated formula | C32 H36 O4 |
| SMILES | O(C1=C/C(=C\2C=C(OCCCCCC)c3ccccc3C2=O)C(=O)c2ccccc12)CCCCCC |
| Title of publication | Unexpected phenol production from arylboronic acids under palladium-free conditions; organocatalyzed air oxidation. |
| Authors of publication | Cammidge, Andrew N.; Goddard, Victoria H. M.; Schubert, Christopher P. J.; Gopee, Hemant; Hughes, David L.; Gonzalez-Lucas, Daniel |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6034 - 6037 |
| a | 5.3199 ± 0.0003 Å |
| b | 10.5254 ± 0.0006 Å |
| c | 12.2657 ± 0.0009 Å |
| α | 71.587 ± 0.006° |
| β | 82.118 ± 0.005° |
| γ | 75.89 ± 0.005° |
| Cell volume | 630.63 ± 0.07 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502566.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. |
1502566.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502566.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502566.cif |
| 35855 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502566 via cif-deposit CGI script. |
1502566.cif |
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Users of the data should acknowledge the original authors of the
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