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Information card for entry 4123863
Preview
| Coordinates | 4123863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O4 |
|---|---|
| Calculated formula | C12 H13 N O4 |
| SMILES | o1c2c(ccc(OC)c2OC)cc(NC)c1=O |
| 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 | 23.444 ± 0.005 Å |
| b | 6.9509 ± 0.0014 Å |
| c | 17.543 ± 0.004 Å |
| α | 90° |
| β | 127.51 ± 0.03° |
| γ | 90° |
| Cell volume | 2267.7 ± 1.2 Å3 |
| Cell temperature | 98 K |
| Ambient diffraction temperature | 98 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| 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 |
|---|---|---|---|
| 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. |
4123863.cif |
| 140114 | 2015-07-05 | cif/ Updating files of 4123862, 4123863, 4123864 Original log message: Adding full bibliography for 4123862--4123864.cif. |
4123863.cif |
| 139487 | 2015-06-23 | cif/ Adding structures of 4123863 via cif-deposit CGI script. |
4123863.cif |
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Users of the data should acknowledge the original authors of the
structural data.