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Information card for entry 8101947
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| Coordinates | 8101947.cif |
|---|
| Chemical name | N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl]propanamide |
|---|---|
| Formula | C11 H14 N2 O5 S |
| Calculated formula | C11 H14 N2 O5 S |
| SMILES | S(=O)(c1ccc(N(=O)=O)cc1)C(C)C(=O)N(OC)C |
| Title of publication | Crystal structure of N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl] propanamide, C~11~H~14~N~2~O~5~S |
| Authors of publication | Zukerman-Schpector, J.; Domingues, N. L. C.; Olivato, P. R.; Mondino, M. G.; Reis, A. K. C. A.; Rittner, R.; Lima, F. S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 161 - 162 |
| a | 7.4329 ± 0.0009 Å |
| b | 23.631 ± 0.003 Å |
| c | 7.9 ± 0.001 Å |
| α | 90° |
| β | 110.723 ± 0.008° |
| γ | 90° |
| Cell volume | 1297.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1347 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8101947.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101947.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101947.cif |
| 12686 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101947 via cif-deposit CGI script. |
8101947.cif |
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Users of the data should acknowledge the original authors of the
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