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Information card for entry 2237942
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| Coordinates | 2237942.cif |
|---|---|
| Structure factors | 2237942.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Betulone |
|---|---|
| Chemical name | Lup-20(29)-en-28-ol-3-one |
| Formula | C30 H48 O2 |
| Calculated formula | C30 H48 O2 |
| SMILES | OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C |
| Title of publication | Lup-20(29)-en-28-ol-3-one (betulone) |
| Authors of publication | Boryczka, Stanisław; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Chrobak, Elwira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o795 - o796 |
| a | 9.4447 ± 0.0003 Å |
| b | 19.1818 ± 0.0006 Å |
| c | 28.1141 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5093.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2237942.cif 2237942.hkl |
| 181301 | 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 2/23/79. |
2237942.cif 2237942.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. |
2237942.cif 2237942.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237942.cif 2237942.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237942.cif 2237942.hkl |
| 86630 | 2013-07-11 | cif/ Adding structures of 2237942 via cif-deposit CGI script. |
2237942.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.