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Information card for entry 4037337
Preview
| Coordinates | 4037337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O4 |
|---|---|
| Calculated formula | C19 H17 N O4 |
| SMILES | O1[C@@H]2[C@]3(N(CCc4cc(OC)c(O)c(c34)c3c2cccc3)C1=O)C.O1[C@H]2[C@@]3(N(CCc4cc(OC)c(O)c(c34)c3c2cccc3)C1=O)C |
| Title of publication | Access to 6a-Alkyl Aporphines: Synthesis of (±)-N-Methylguattescidine. |
| Authors of publication | Ku, Angela F.; Cuny, Gregory D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 20 |
| Pages of publication | 10062 - 10070 |
| a | 12.1383 ± 0.0002 Å |
| b | 18.1897 ± 0.0004 Å |
| c | 7.0365 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1553.6 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0205 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4037337.cif |
| 235977 | 2019-11-24 | cif/ Adding structures of 4037337 via cif-deposit CGI script. |
4037337.cif |
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Users of the data should acknowledge the original authors of the
structural data.