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Information card for entry 2240494
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| Coordinates | 2240494.cif |
|---|---|
| Structure factors | 2240494.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[1-(4-Bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione |
|---|---|
| Formula | C20 H14 Br N3 O3 |
| Calculated formula | C20 H14 Br N3 O3 |
| SMILES | c1cccc2C(=O)C=C(C(=O)c12)OCc1cn(Cc2ccc(cc2)Br)nn1 |
| Title of publication | Crystal structure of 2-{[1-(4-bromobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}naphthalene-1,4-dione |
| Authors of publication | Raja, Rajamani; Kandhasamy, Subramani; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o231 - o232 |
| a | 16.4383 ± 0.0005 Å |
| b | 13.1684 ± 0.0004 Å |
| c | 8.2255 ± 0.0002 Å |
| α | 90° |
| β | 90.827 ± 0.001° |
| γ | 90° |
| Cell volume | 1780.36 ± 0.09 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240494.cif 2240494.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240494.cif 2240494.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240494.cif 2240494.hkl |
| 134015 | 2015-03-18 | cif/ hkl/ Adding structures of 2240494 via cif-deposit CGI script. |
2240494.cif 2240494.hkl |
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Users of the data should acknowledge the original authors of the
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