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Information card for entry 2233903
Preview
| Coordinates | 2233903.cif |
|---|---|
| Structure factors | 2233903.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one) |
|---|---|
| Formula | C16 H20 O5 |
| Calculated formula | C16 H20 O5 |
| SMILES | o1c(c(c(c1C)/C(=C(O)\C)C(=O)C)C)C(=C(\O)C)\C(=O)C |
| Title of publication | (3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one) |
| Authors of publication | Al-Said, Mansour S.; Ghorab, Mostafa M.; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o847 - o848 |
| a | 7.2645 ± 0.0002 Å |
| b | 8.5771 ± 0.0002 Å |
| c | 13.0931 ± 0.0005 Å |
| α | 88.384 ± 0.002° |
| β | 76.39 ± 0.002° |
| γ | 87.814 ± 0.001° |
| Cell volume | 792.17 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.17 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2233903.cif 2233903.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. |
2233903.cif 2233903.hkl |
| 181261 | 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 2/23/39. |
2233903.cif 2233903.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. |
2233903.cif 2233903.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233903.cif 2233903.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233903.cif 2233903.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. | 2233903.cif 2233903.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233903.cif 2233903.hkl |
| 51155 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233903 via cif-deposit CGI script. |
2233903.cif |
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Users of the data should acknowledge the original authors of the
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