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Information card for entry 2239524
Preview
| Coordinates | 2239524.cif |
|---|---|
| Structure factors | 2239524.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Buprenorphine |
|---|---|
| Chemical name | (2<i>S</i>)-2-[(5<i>R</i>,6<i>R</i>,7<i>R</i>,14<i>S</i>)-9α-Cyclopropylmethyl-3-hydroxy-6-methoxy-4,5-epoxy-6,14-ethanomorphinan-7-yl]-3,3-dimethylbutan-2-ol |
| Formula | C29 H41 N O4 |
| Calculated formula | C29 H41 N O4 |
| SMILES | CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O |
| Title of publication | Buprenorphine |
| Authors of publication | Mazurek, Jaroslaw; Hoffmann, Marcel; Fernandez Casares, Anna; Cox, Phillip D.; Minardi, Mathew D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o635 |
| a | 9.8154 ± 0.0006 Å |
| b | 10.4283 ± 0.0009 Å |
| c | 13.4508 ± 0.0009 Å |
| α | 90° |
| β | 108.796 ± 0.005° |
| γ | 90° |
| Cell volume | 1303.37 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239524.cif 2239524.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239524.cif 2239524.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239524.cif 2239524.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239524.cif 2239524.hkl |
| 113292 | 2014-05-10 | cif/ hkl/ Adding structures of 2239524 via cif-deposit CGI script. |
2239524.cif 2239524.hkl |
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Users of the data should acknowledge the original authors of the
structural data.