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Information card for entry 2238154
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| Coordinates | 2238154.cif |
|---|---|
| Structure factors | 2238154.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one |
|---|---|
| Formula | C31 H48 O7 |
| Calculated formula | C31 H48 O7 |
| SMILES | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@]1(C2=C[C@@H]([C@@]2([C@]1(C)CC[C@@H](C2)OC(=O)C)O)OC(=O)C)O)C)C |
| Title of publication | 3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one |
| Authors of publication | Piccialli, Vincenzo; Tuzi, Angela; Oliviero, Giorgia; Borbone, Nicola; Centore, Roberto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1109 - o1110 |
| a | 10.964 ± 0.002 Å |
| b | 9.155 ± 0.001 Å |
| c | 14.74 ± 0.002 Å |
| α | 90° |
| β | 92.98 ± 0.01° |
| γ | 90° |
| Cell volume | 1477.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 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 2/23/81. |
2238154.cif 2238154.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. |
2238154.cif 2238154.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. |
2238154.cif 2238154.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238154.cif 2238154.hkl |
| 87399 | 2013-08-27 | cif/ Adding structures of 2238154 via cif-deposit CGI script. |
2238154.cif |
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Users of the data should acknowledge the original authors of the
structural data.