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Information card for entry 7151789
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| Coordinates | 7151789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (Z)-1,1,3,3-tetraoxidonaphtho(1,8-d,e)(1,3,2)dithiazin-2-yl N- (2-cyanopropan-2-yl)isobutyimidate |
|---|---|
| Chemical name | (Z)-1,1,3,3-tetraoxidonaphtho[1,8-d,e][1,3,2]dithiazin-2-yl N-(2-cyanopropan-2-yl)isobutyimidate |
| Formula | C18 H19 N3 O5 S2 |
| Calculated formula | C18 H19 N3 O5 S2 |
| SMILES | c12c3cccc1cccc2S(=O)(=O)N(OC(=N\C(C)(C)C#N)/C(C)C)S3(=O)=O |
| Title of publication | In search of a new class of stable nitroxide: synthesis and reactivity of a peri-substituted N,N-bissulfonylhydroxylamine. |
| Authors of publication | Patel, Bhaven; Carlisle, Julie; Bottle, Steven E.; Hanson, Graeme R.; Kariuki, Benson M.; Male, Louise; McMurtrie, John C.; Spencer, Neil; Grainger, Richard S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2336 - 2344 |
| a | 15.1983 ± 0.0015 Å |
| b | 8.5889 ± 0.0007 Å |
| c | 15.6813 ± 0.0015 Å |
| α | 90° |
| β | 95.42 ± 0.01° |
| γ | 90° |
| Cell volume | 2037.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151789.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151789.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151789.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151789.cif |
| 21267 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151787, 7151788, 7151789, 7151790, 7151791 via cif-deposit CGI script. |
7151789.cif |
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