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Information card for entry 4122141
Preview
| Coordinates | 4122141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O3 |
|---|---|
| Calculated formula | C19 H26 O3 |
| SMILES | O=C1[C@H]2CCCC=C([C@@H]3CC[C@](C=C)(C)[C@H]([C@H]3C1)C(=O)O)C2.O=C1[C@@H]2CCCC=C([C@H]3CC[C@@](C=C)(C)[C@@H]([C@@H]3C1)C(=O)O)C2 |
| Title of publication | Design, development, mechanistic elucidation, and rational optimization of a tandem ireland claisen/cope rearrangement reaction for rapid access to the (iso)cyclocitrinol core. |
| Authors of publication | Plummer, Christopher W.; Wei, Carolyn S.; Yozwiak, Carrie E.; Soheili, Arash; Smithback, Sara O.; Leighton, James L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 28 |
| Pages of publication | 9878 - 9881 |
| a | 6.415 ± 0.003 Å |
| b | 11.466 ± 0.006 Å |
| c | 12.007 ± 0.006 Å |
| α | 110.702 ± 0.01° |
| β | 93.082 ± 0.009° |
| γ | 97.855 ± 0.01° |
| Cell volume | 813.4 ± 0.7 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.2172 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122141.cif |
| 179023 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/21. |
4122141.cif |
| 121290 | 2014-08-05 | cif/ Updating files of 4122140, 4122141 Original log message: Adding full bibliography for 4122140--4122141.cif. |
4122141.cif |
| 118811 | 2014-07-01 | cif/ Adding structures of 4122141 via cif-deposit CGI script. |
4122141.cif |
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Users of the data should acknowledge the original authors of the
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