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Information card for entry 2238190
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| Coordinates | 2238190.cif |
|---|---|
| Structure factors | 2238190.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-[(chloromethoxy)carbonyloxy]-7-hydroxycholan-24-oate |
|---|---|
| Formula | C27 H43 Cl O6 |
| Calculated formula | C27 H43 Cl O6 |
| SMILES | ClCOC(=O)O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OC)C)C)O)C |
| Title of publication | Methyl 3-[(chloromethoxy)carbonyloxy]-7-hydroxycholan-24-oate |
| Authors of publication | Zhong, Jia-Liang; Sun, Wen-Xia; Zhang, Fu-Li; Liu, Li-Hong; Liu, He |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1186 |
| a | 7.8896 ± 0.0013 Å |
| b | 10.9493 ± 0.0017 Å |
| c | 30.683 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2650.6 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238190.cif 2238190.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. |
2238190.cif 2238190.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. |
2238190.cif 2238190.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238190.cif 2238190.hkl |
| 87437 | 2013-08-27 | cif/ Adding structures of 2238190 via cif-deposit CGI script. |
2238190.cif |
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Users of the data should acknowledge the original authors of the
structural data.