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Information card for entry 4037052
Preview
| Coordinates | 4037052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H15 N O |
|---|---|
| Calculated formula | C12 H15 N O |
| SMILES | [C@@H]12CN(C)C[C@@H]1[C@H]2c1cc(O)ccc1 |
| Title of publication | Design, Synthesis, and Biological Evaluation of Structurally Rigid Analogues of 4-(3-Hydroxyphenyl)piperidine Opioid Receptor Antagonists. |
| Authors of publication | Runyon, Scott P.; Kormos, Chad M.; Gichinga, Moses G.; Mascarella, S. Wayne; Navarro, Hernán A; Deschamps, Jeffrey R.; Imler, Gregory H.; Carroll, F. Ivy |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 21 |
| Pages of publication | 10383 - 10391 |
| a | 7.9239 ± 0.0003 Å |
| b | 16.055 ± 0.0007 Å |
| c | 8.1077 ± 0.0004 Å |
| α | 90° |
| β | 100.693 ± 0.002° |
| γ | 90° |
| Cell volume | 1013.54 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2475 |
| Weighted residual factors for all reflections included in the refinement | 0.2697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| 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. |
4037052.cif |
| 235605 | 2019-11-23 | cif/ Adding structures of 4037052 via cif-deposit CGI script. |
4037052.cif |
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Users of the data should acknowledge the original authors of the
structural data.