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Information card for entry 2238933
Preview
| Coordinates | 2238933.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>,5<i>S</i>,7<i>R</i>)-3-Benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nona-3-ene-2,9-dione |
|---|---|
| Formula | C33 H42 O4 |
| Calculated formula | C33 H42 O4 |
| SMILES | CC(=CC[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C |
| Title of publication | A <i>P</i>2~1~2~1~2~1~ polymorph of (+)-clusianone |
| Authors of publication | Vaneesa Nagalingam, Sree; Wong Pik Ching, Janet; Khaled bin Break, Mohammed; Tahir, M. Ibrahim M.; Khoo, Teng-Jin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1799 - o1800 |
| a | 9.2035 ± 0.0002 Å |
| b | 13.4629 ± 0.0002 Å |
| c | 22.9607 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2844.96 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0352 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for all reflections | 0.0838 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9567 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238933.cif |
| 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. |
2238933.cif |
| 92365 | 2014-01-12 | cif/ Adding structures of 2238933 via cif-deposit CGI script. |
2238933.cif |
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Users of the data should acknowledge the original authors of the
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