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Information card for entry 7151315
Preview
| Coordinates | 7151315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O3 |
|---|---|
| Calculated formula | C22 H23 N O3 |
| SMILES | O=C1N(CC[C@]23[C@](O)(Oc4ccccc24)CCC[C@@H]13)Cc1ccccc1.O=C1N(CC[C@@]23[C@@](O)(Oc4ccccc24)CCC[C@H]13)Cc1ccccc1 |
| Title of publication | Short, asymmetric synthesis of epi-morphine ACNO analogues. |
| Authors of publication | Heureux, Nicolas; Wouters, Johan; Norberg, Bernadette; Markó, István E |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 21 |
| Pages of publication | 3898 - 3900 |
| a | 11.945 ± 0.001 Å |
| b | 11.653 ± 0.002 Å |
| c | 16.339 ± 0.002 Å |
| α | 90° |
| β | 127.717 ± 0.007° |
| γ | 90° |
| Cell volume | 1799.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151315.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151315.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151315.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151315.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151315.cif |
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Users of the data should acknowledge the original authors of the
structural data.