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Information card for entry 2241356
Preview
| Coordinates | 2241356.cif |
|---|---|
| Structure factors | 2241356.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (±)-(5<i>SR</i>,6<i>SR</i>)-6-Ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one |
|---|---|
| Formula | C19 H25 N O2 |
| Calculated formula | C19 H25 N O2 |
| SMILES | N1(C(=O)CC[C@@]21CCCC[C@H]2C=C)O[C@H](C)c1ccccc1.N1(C(=O)CC[C@]21CCCC[C@@H]2C=C)O[C@@H](C)c1ccccc1 |
| Title of publication | Crystal structure of (±)-(5<i>SR</i>,6<i>SR</i>)-6-ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one |
| Authors of publication | Oishi, Takeshi; Yamamoto, Shio; Yokoyama, Takashi; Kobayashi, Akihiro; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1528 - 1530 |
| a | 8.9032 ± 0.0005 Å |
| b | 9.6307 ± 0.0005 Å |
| c | 11.3401 ± 0.0006 Å |
| α | 93.306 ± 0.002° |
| β | 108.71 ± 0.002° |
| γ | 114.929 ± 0.002° |
| Cell volume | 813.83 ± 0.08 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241356.cif 2241356.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241356.cif 2241356.hkl |
| 170527 | 2015-11-25 | cif/ hkl/ Adding structures of 2241356 via cif-deposit CGI script. |
2241356.cif 2241356.hkl |
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Users of the data should acknowledge the original authors of the
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