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Information card for entry 2238354
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| Coordinates | 2238354.cif |
|---|---|
| Structure factors | 2238354.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione |
|---|---|
| Formula | C28 H40 N2 O2 S2 |
| Calculated formula | C28 H40 N2 O2 S2 |
| SMILES | CCC(=O)N1C(=S)[C@H]([C@]23[C@@H]1C[C@@H](C3(C)C)CC2)[C@@H]1C(=S)N([C@@H]2[C@@]31CC[C@H](C3(C)C)C2)C(=O)CC |
| Title of publication | 2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione |
| Authors of publication | Walker, Ashley; Forsyth, Craig M.; Perlmutter, Patrick |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1282 |
| a | 13.8159 ± 0.0003 Å |
| b | 13.8159 ± 0.0003 Å |
| c | 13.5221 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2581.09 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238354.cif 2238354.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. |
2238354.cif 2238354.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238354.cif 2238354.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238354.cif 2238354.hkl |
| 88196 | 2013-09-04 | cif/ Adding structures of 2238354 via cif-deposit CGI script. |
2238354.cif |
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