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Information card for entry 4123862
Preview
| Coordinates | 4123862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4aS*,7R*,8aS*)-ethyl 4a-hydroxy-7-methoxycarboxy-4a,7,8,8a-tetrahydro- 4H-benzo[e][1,2]oxazine-3-carboxylate |
|---|---|
| Formula | C13 H17 N O7 |
| Calculated formula | C13 H17 N O7 |
| SMILES | O([C@@H]1C[C@@H]2ON=C(C[C@]2(O)C=C1)C(=O)OCC)C(=O)OC |
| Title of publication | Concise Total Synthesis of Trichodermamides A, B, and C Enabled by an Efficient Construction of the 1,2-Oxazadecaline Core. |
| Authors of publication | Mfuh, Adelphe M.; Zhang, Yu; Stephens, David E.; Vo, Anh X. T.; Arman, Hadi D.; Larionov, Oleg V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8050 - 8053 |
| a | 8.837 ± 0.003 Å |
| b | 9.595 ± 0.003 Å |
| c | 16.405 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1391 ± 0.8 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
4123862.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123862.cif |
| 140114 | 2015-07-05 | cif/ Updating files of 4123862, 4123863, 4123864 Original log message: Adding full bibliography for 4123862--4123864.cif. |
4123862.cif |
| 139486 | 2015-06-23 | cif/ Adding structures of 4123862 via cif-deposit CGI script. |
4123862.cif |
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