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Information card for entry 2237167
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| Coordinates | 2237167.cif |
|---|---|
| Structure factors | 2237167.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | morphine |
|---|---|
| Chemical name | (5α,6α)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol |
| Formula | C17 H19 N O3 |
| Calculated formula | C17 H19 N O3 |
| SMILES | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)C |
| Title of publication | Stable polymorph of morphine |
| Authors of publication | Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o2 |
| a | 7.6989 ± 0.001 Å |
| b | 12.737 ± 0.004 Å |
| c | 13.74 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1347.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0992 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237167.cif 2237167.hkl |
| 181293 | 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 2/23/71. |
2237167.cif 2237167.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. |
2237167.cif 2237167.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237167.cif 2237167.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. | 2237167.cif 2237167.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237167.cif 2237167.hkl |
| 73388 | 2013-02-20 | cif/ Adding structures of 2237167 via cif-deposit CGI script. |
2237167.cif |
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Users of the data should acknowledge the original authors of the
structural data.