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Information card for entry 2241100
Preview
| Coordinates | 2241100.cif |
|---|---|
| Structure factors | 2241100.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-[(1<i>S</i>)-1-Phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decan-7-thione |
|---|---|
| Formula | C15 H19 N O2 S |
| Calculated formula | C15 H19 N O2 S |
| SMILES | S=C1N(CCC2(C1)OCCO2)[C@@H](C)c1ccccc1 |
| Title of publication | Crystal structures of two chiral piperidine derivatives: 1-[(1<i>R</i>)-2-hydroxy-1-phenylethyl]piperidin-4-one and 8-[(1<i>S</i>)-1-phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decan-7-thione |
| Authors of publication | Romero, Nancy; Bernès, Sylvain; Roa, Luis F.; Terán, Joel L.; Gnecco, Dino |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1207 - 1211 |
| a | 5.9731 ± 0.0013 Å |
| b | 14.948 ± 0.003 Å |
| c | 16.127 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1439.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241100.cif 2241100.hkl |
| 158355 | 2015-09-26 | cif/ hkl/ Adding structures of 2241099, 2241100 via cif-deposit CGI script. |
2241100.cif 2241100.hkl |
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Users of the data should acknowledge the original authors of the
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