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Information card for entry 2018437
Preview
| Coordinates | 2018437.cif |
|---|---|
| Structure factors | 2018437.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(1-Ethoxypropylidene)amino]-2-ethyl-4-(4-hydroxybenzyl)imidazol- 5(4<i>H</i>)-one |
|---|---|
| Formula | C17 H23 N3 O3 |
| Calculated formula | C17 H23 N3 O3 |
| SMILES | N1(C(=NC(C1=O)Cc1ccc(cc1)O)CC)N=C(CC)OCC |
| Title of publication | 1-[(1-Ethoxypropylidene)amino]-2-ethyl-4-(4-hydroxybenzyl)imidazol-5(4<i>H</i>)-one |
| Authors of publication | Ejsmont, Krzysztof; Kudelko, Agnieszka; Zieliński, Wojciech |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o141 - o143 |
| a | 7.9622 ± 0.0002 Å |
| b | 14.3492 ± 0.0004 Å |
| c | 14.6469 ± 0.0004 Å |
| α | 90° |
| β | 97.21 ± 0.002° |
| γ | 90° |
| Cell volume | 1660.19 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018437.cif 2018437.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018437.cif 2018437.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018437.cif 2018437.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018437.cif 2018437.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. | 2018437.cif 2018437.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018437.cif 2018437.hkl |
| 51263 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018437 via cif-deposit CGI script. |
2018437.cif |
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Users of the data should acknowledge the original authors of the
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