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Information card for entry 2233728
Preview
| Coordinates | 2233728.cif |
|---|---|
| Structure factors | 2233728.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(8-Bromoimidazo[1,2-<i>a</i>]pyridin-2-yl)-<i>N</i>'-[(<i>E</i>)- 4-diethylamino-2-hydroxybenzylidene]acetohydrazide dihydrate |
|---|---|
| Formula | C20 H26 Br N5 O4 |
| Calculated formula | C20 H26 Br N5 O4 |
| SMILES | Brc1c2nc(cn2ccc1)CC(=O)N/N=C/c1ccc(N(CC)CC)cc1O.O.O |
| Title of publication | 2-(8-Bromoimidazo[1,2-<i>a</i>]pyridin-2-yl)-<i>N</i>'-[(<i>E</i>)-4-diethylamino-2-hydroxybenzylidene]acetohydrazide dihydrate |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Shenvi, Seema; Isloor, Arun M.; Hegde, Gurumurthy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o816 - o817 |
| a | 8.437 ± 0.0004 Å |
| b | 10.6711 ± 0.0005 Å |
| c | 11.7559 ± 0.0005 Å |
| α | 92.914 ± 0.001° |
| β | 96.949 ± 0.001° |
| γ | 93.978 ± 0.001° |
| Cell volume | 1046.23 ± 0.08 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233728.cif 2233728.hkl |
| 201979 | 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. |
2233728.cif 2233728.hkl |
| 181259 | 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 2/23/37. |
2233728.cif 2233728.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. |
2233728.cif 2233728.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233728.cif 2233728.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. | 2233728.cif 2233728.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233728.cif 2233728.hkl |
| 50975 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233728 via cif-deposit CGI script. |
2233728.cif |
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Users of the data should acknowledge the original authors of the
structural data.