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Information card for entry 2240714
Preview
| Coordinates | 2240714.cif |
|---|---|
| Structure factors | 2240714.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Azidomethyl-6-isopropyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C13 H13 N3 O2 |
| Calculated formula | C13 H13 N3 O2 |
| SMILES | o1c(=O)cc(CN=N#N)c2cc(ccc12)C(C)C |
| Title of publication | Crystal structure of 4-azidomethyl-6-isopropyl-2<i>H</i>-chromen-2-one |
| Authors of publication | Krishnamurthy, M. S.; Begum, Noor Shahina; Shamala, D.; Shivashankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o227 - o228 |
| a | 6.895 ± 0.002 Å |
| b | 7.862 ± 0.002 Å |
| c | 11.592 ± 0.004 Å |
| α | 72.218 ± 0.006° |
| β | 79.662 ± 0.005° |
| γ | 82.43 ± 0.006° |
| Cell volume | 586.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240714.cif 2240714.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240714.cif 2240714.hkl |
| 136872 | 2015-05-18 | cif/ hkl/ Adding structures of 2240714 via cif-deposit CGI script. |
2240714.cif 2240714.hkl |
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Users of the data should acknowledge the original authors of the
structural data.