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Information card for entry 4030293
Preview
| Coordinates | 4030293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H44 O5 |
|---|---|
| Calculated formula | C31 H44 O5 |
| SMILES | O1O[C@@]23[C@]4([C@@H]1C=CC([C@@H]4CC[C@@]2(C)[C@]1(C(=CC3=O)[C@H]2[C@](CC1)(C)CC[C@](C2)(C)C(=O)OC)C)(C)C)C |
| Title of publication | Formation of an Endoperoxide upon Chromium-Catalyzed Allylic Oxidation of a Triterpene by Oxygen. |
| Authors of publication | Chung, Abbie; Miner, Matthew R.; Richert, Kathleen J.; Rieder, Curtis J.; Woerpel, K. A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 266 |
| a | 7.4322 ± 0.0004 Å |
| b | 22.4492 ± 0.0014 Å |
| c | 32.2193 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5375.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030293.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030293.cif |
| 130734 | 2015-02-04 | cif/ Updating files of 4030293, 4030294, 4030295, 4030296 Original log message: Adding full bibliography for 4030293--4030296.cif. |
4030293.cif |
| 128323 | 2014-12-06 | cif/ Adding structures of 4030293 via cif-deposit CGI script. |
4030293.cif |
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Users of the data should acknowledge the original authors of the
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