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Information card for entry 2228620
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| Coordinates | 2228620.cif |
|---|---|
| Structure factors | 2228620.hkl |
| Original IUCr paper | HTML |
| Chemical name | (20<i>S</i>)-20-Acetoxy-4-pregnene-3,16-dione |
|---|---|
| Formula | C23 H32 O4 |
| Calculated formula | C23 H32 O4 |
| SMILES | CC(=O)O[C@@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C |
| Title of publication | (20<i>S</i>)-20-Acetoxy-4-pregnene-3,16-dione from <i>Commiphora wightii</i> |
| Authors of publication | Yousuf, Sammer; Ahmed, Rida; Ali, Zulfiqar; Choudhary, M. Iqbal; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3301 |
| a | 8.2802 ± 0.0004 Å |
| b | 8.6819 ± 0.0005 Å |
| c | 14.1363 ± 0.0007 Å |
| α | 94.13 ± 0.001° |
| β | 97.028 ± 0.001° |
| γ | 90.603 ± 0.001° |
| Cell volume | 1005.78 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228620.cif 2228620.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228620.cif 2228620.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228620.cif 2228620.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. | 2228620.cif 2228620.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228620.cif 2228620.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228620.cif 2228620.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228620.cif |
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Users of the data should acknowledge the original authors of the
structural data.