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Information card for entry 1542479
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| Coordinates | 1542479.cif |
|---|---|
| Structure factors | 1542479.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(3-(<i>tert</i>-butoxycarbonyl)phenyl)- 3-methylpyridine-1-oxide |
|---|---|
| Chemical name | <i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| Formula | C17 H19 N O3 |
| Calculated formula | C17 H19 N O3 |
| SMILES | O(C(=O)c1cc(c2n(=O)cccc2C)ccc1)C(C)(C)C |
| Title of publication | <i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate |
| Authors of publication | Laus, Gerhard; Kahlenberg, Volker; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152490 |
| a | 13.669 ± 0.0007 Å |
| b | 10.817 ± 0.0006 Å |
| c | 10.9271 ± 0.0007 Å |
| α | 90° |
| β | 109.365 ± 0.007° |
| γ | 90° |
| Cell volume | 1524.25 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0756 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542479.cif 1542479.hkl |
| 177528 | 2016-03-04 | cif/ Updating files of 1542479 Original log message: Adding full bibliography for 1542479.cif. |
1542479.cif 1542479.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542479.cif 1542479.hkl |
| 176535 | 2016-02-17 | cif/ hkl/ Adding structures of 1542479 via cif-deposit CGI script. |
1542479.cif 1542479.hkl |
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