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Information card for entry 2236490
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| Coordinates | 2236490.cif |
|---|---|
| Structure factors | 2236490.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]hexan-1-one |
|---|---|
| Formula | C15 H17 N5 O2 |
| Calculated formula | C15 H17 N5 O2 |
| SMILES | o1nc2c(n1)cc(cc2)Cn1nnc(c1)C(=O)CCCCC |
| Title of publication | 1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]hexan-1-one |
| Authors of publication | Key, Jessie A.; Cairo, Christopher W.; McDonald, Robert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3132 |
| a | 16.5752 ± 0.0016 Å |
| b | 5.5429 ± 0.0005 Å |
| c | 16.2452 ± 0.0016 Å |
| α | 90° |
| β | 91.3612 ± 0.0013° |
| γ | 90° |
| Cell volume | 1492.1 ± 0.2 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236490.cif 2236490.hkl |
| 181286 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236490.cif 2236490.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236490.cif 2236490.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236490.cif 2236490.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236490.cif 2236490.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236490.cif 2236490.hkl |
| 70066 | 2012-12-21 | cif/ Adding structures of 2236490 via cif-deposit CGI script. |
2236490.cif |
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Users of the data should acknowledge the original authors of the
structural data.