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Information card for entry 2019329
Preview
| Coordinates | 2019329.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C9 H15 N O3 S |
|---|---|
| Calculated formula | C9 H15 N O3 S |
| SMILES | O=S1(=O)OCCC(=C2N1C2)C(C)(C)C |
| Title of publication | An unusual methylene aziridine refined inP21/cand the nonstandard settingP21/n |
| Authors of publication | Feast, George C.; Haestier, James; Page, Lee W.; Robertson, Jeremy; Thompson, Amber L.; Watkin, David J. |
| Journal of publication | Acta Crystallographica Section C Crystal Structure Communications |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 12 |
| Pages of publication | o635 - 8 |
| a | 13.8594 ± 0.0002 Å |
| b | 10.5243 ± 0.0002 Å |
| c | 19.923 ± 0.0003 Å |
| α | 90° |
| β | 132.044 ± 0.0007° |
| γ | 90° |
| Cell volume | 2158.07 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections | 0.12 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9413 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019329.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2019329.cif |
| 96682 | 2014-01-29 | cif/ Adding structures of 2019328, 2019329 via cif-deposit CGI script. |
2019329.cif |
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Users of the data should acknowledge the original authors of the
structural data.