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Information card for entry 2236304
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| Coordinates | 2236304.cif |
|---|---|
| Structure factors | 2236304.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 7-epiclusianone |
|---|---|
| Chemical name | 3-benzoyl-4-hydroxy-6,6-dimethyl-1,5,7-tris(3-methylbut-2- enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Formula | C33 H42 O4 |
| Calculated formula | C33 H42 O4 |
| SMILES | O=C1[C@@]2(C[C@@H](C([C@](C(O)=C1C(=O)c1ccccc1)(C2=O)CC=C(C)C)(C)C)CC=C(C)C)CC=C(C)C |
| Title of publication | Redetermination and absolute configuration of (+)-7-epiclusianone |
| Authors of publication | Christian, Omar E.; Fronczek, Frank R.; Ky, Khoa; Pradhan, Shreedu; Manandhar, Anjela; Richmond, Cecilia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3222 - o3223 |
| a | 8.6177 ± 0.0004 Å |
| b | 12.4157 ± 0.0006 Å |
| c | 26.8632 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2874.2 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 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. |
2236304.cif 2236304.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. |
2236304.cif 2236304.hkl |
| 181285 | 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 2/23/63. |
2236304.cif 2236304.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. |
2236304.cif 2236304.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236304.cif 2236304.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. | 2236304.cif 2236304.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. |
2236304.cif 2236304.hkl |
| 69873 | 2012-12-21 | cif/ Adding structures of 2236304 via cif-deposit CGI script. |
2236304.cif |
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Users of the data should acknowledge the original authors of the
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