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Information card for entry 2240710
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| Coordinates | 2240710.cif |
|---|---|
| Structure factors | 2240710.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Azidomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C14 H15 N3 O2 |
| Calculated formula | C14 H15 N3 O2 |
| SMILES | o1c(=O)cc(c2cc(ccc12)C(C)(C)C)CN=N#N |
| Title of publication | Crystal structure of 4-azidomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one |
| Authors of publication | El-Khatatneh, Nasseem; Chandra; Shamala, D.; Shivashankar, K.; Panzi, Mukhokosi Emma; Mahendra, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o218 - o219 |
| a | 10.6816 ± 0.0007 Å |
| b | 11.1416 ± 0.0008 Å |
| c | 11.5409 ± 0.0008 Å |
| α | 90° |
| β | 100.674 ± 0.004° |
| γ | 90° |
| Cell volume | 1349.72 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240710.cif 2240710.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240710.cif 2240710.hkl |
| 136867 | 2015-05-18 | cif/ hkl/ Adding structures of 2240710 via cif-deposit CGI script. |
2240710.cif 2240710.hkl |
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Users of the data should acknowledge the original authors of the
structural data.