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Information card for entry 2019644
Preview
| Coordinates | 2019644.cif |
|---|---|
| Structure factors | 2019644.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Betulonic aldehyde, betulonal |
|---|---|
| Chemical name | Lup-20(29)-en-28-al-3-one |
| Formula | C30 H46 O2 |
| Calculated formula | C30 H46 O2 |
| Title of publication | Polymorphic forms of lupane triterpenoid betulonic aldehyde (betulonal) |
| Authors of publication | Chrobak, Elwira; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Boryczka, Stanisław |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| a | 10.3987 ± 0.0002 Å |
| b | 13.8559 ± 0.0003 Å |
| c | 17.1632 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2472.93 ± 0.08 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019644.cif 2019644.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019644.cif 2019644.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019644.cif 2019644.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019644.cif 2019644.hkl |
| 121788 | 2014-08-09 | cif/ hkl/ Adding structures of 2019643, 2019644 via cif-deposit CGI script. |
2019644.cif 2019644.hkl |
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Users of the data should acknowledge the original authors of the
structural data.