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Information card for entry 8101823
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| Coordinates | 8101823.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 7α-acetyl-6,14-endo-ethanotetrahydrothebaine |
|---|---|
| Formula | C23 H29 N O4 |
| Calculated formula | C23 H29 N O4 |
| SMILES | N1([C@H]2[C@]34[C@]5(c6c(O[C@H]5[C@](OC)([C@H](C3)C(=O)C)CC4)c(OC)ccc6C2)CC1)C |
| Title of publication | Crystal structure of 7α-acetyl-6,14-endo-ethanotetrahydrothebaine, C~23~H~29~NO~4~ |
| Authors of publication | A. Amani; G. Rezanejade Bardajee; G. Samavati; R. Mansouri |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 453 - 454 |
| a | 7.3522 ± 0.0015 Å |
| b | 8.8559 ± 0.0018 Å |
| c | 29.34 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1910.3 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0742 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101823.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101823.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101823.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101823.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101823.cif |
| 12562 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101823 via cif-deposit CGI script. |
8101823.cif |
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Users of the data should acknowledge the original authors of the
structural data.