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Information card for entry 4026715
Preview
| Coordinates | 4026715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O5 |
|---|---|
| Calculated formula | C13 H16 O5 |
| SMILES | O[C@]1([C@H]2[C@@H]3OC(=O)O[C@@H]3[C@@H](C1=O)C(=C2)C(C)C)C.O[C@@]1([C@@H]2[C@H]3OC(=O)O[C@H]3[C@H](C1=O)C(=C2)C(C)C)C |
| Title of publication | Microwave-Based Reaction Screening: Tandem Retro-Diels-Alder/Diels-Alder Cycloadditions of o-Quinol Dimers |
| Authors of publication | Suwei Dong; Katharine J. Cahill; Moon-Il Kang; Nancy H. Colburn; Curtis J. Henrich; Jennifer A. Wilson; John A. Beutler; Richard P. Johnson; John A. Porco |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 8944 - 8954 |
| a | 6.7764 ± 0.0003 Å |
| b | 11.7822 ± 0.0005 Å |
| c | 15.276 ± 0.0007 Å |
| α | 90° |
| β | 96.075 ± 0.001° |
| γ | 90° |
| Cell volume | 1212.8 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026715.cif |
| 178446 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026715.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026715.cif |
| 40790 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026715 via cif-deposit CGI script. |
4026715.cif |
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Users of the data should acknowledge the original authors of the
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