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Information card for entry 2018684
Preview
| Coordinates | 2018684.cif |
|---|---|
| Structure factors | 2018684.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Oxycodone <i>N</i>-oxide |
|---|---|
| Chemical name | (5<i>R</i>,9<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-14-hydroxy- 3-methoxy-17-methyl-4,5-epoxymorphinan-6-one <i>N</i>-oxide |
| Formula | C18 H21 N O5 |
| Calculated formula | C18 H21 N O5 |
| SMILES | c1cc(c2c3c1C[C@@H]1[C@@]4(CCC(=O)[C@@H]([C@]34CCN1(C)=O)O2)O)OC |
| Title of publication | Oxycodone <i>N</i>-oxide |
| Authors of publication | Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o436 - o438 |
| a | 7.208 ± 0.0001 Å |
| b | 12.7611 ± 0.0003 Å |
| c | 16.3676 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1505.52 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018684.cif 2018684.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018684.cif 2018684.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018684.cif 2018684.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018684.cif 2018684.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018684.cif 2018684.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018684.cif 2018684.hkl |
| 70277 | 2012-12-21 | cif/ Adding structures of 2018684 via cif-deposit CGI script. |
2018684.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.