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Information card for entry 2230186
Preview
| Coordinates | 2230186.cif |
|---|---|
| Structure factors | 2230186.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>E</i>)-3-[4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)phenyl]- 1-(4-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C24 H20 N2 O3 |
| Calculated formula | C24 H20 N2 O3 |
| SMILES | O(Cc1nc2c([nH]1)cccc2)c1ccc(cc1)/C=C/C(=O)c1ccc(OC)cc1 |
| Title of publication | (2<i>E</i>)-3-[4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Akkurt, Mehmet; Baktır, Zeliha; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1088 - o1089 |
| a | 7.2244 ± 0.0005 Å |
| b | 9.3201 ± 0.0008 Å |
| c | 14.9422 ± 0.0009 Å |
| α | 98.449 ± 0.002° |
| β | 99.183 ± 0.004° |
| γ | 99.478 ± 0.004° |
| Cell volume | 964.01 ± 0.12 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.111 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2230186.cif 2230186.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. |
2230186.cif 2230186.hkl |
| 181223 | 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 2/23/01. |
2230186.cif 2230186.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. |
2230186.cif 2230186.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230186.cif 2230186.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. | 2230186.cif 2230186.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230186.cif 2230186.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230186.cif 2230186.hkl |
| 20265 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230186 via cif-deposit CGI script. |
2230186.cif |
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Users of the data should acknowledge the original authors of the
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