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Information card for entry 2018089
Preview
| Coordinates | 2018089.cif |
|---|---|
| Structure factors | 2018089.hkl |
| Original IUCr paper | HTML |
| Chemical name | cholic acid‒pentan-3-one (1/1) |
|---|---|
| Formula | C29 H50 O6 |
| Calculated formula | C29 H50 O6 |
| SMILES | O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C.CCC(=O)CC |
| Title of publication | The molecular conformation of pentan-3-one studied in cholic acid pentan-3-one solvate |
| Authors of publication | Kalf, Irmgard; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o206 - o208 |
| a | 12.5606 ± 0.0007 Å |
| b | 8.0425 ± 0.0005 Å |
| c | 13.9139 ± 0.0008 Å |
| α | 90° |
| β | 102.002 ± 0.003° |
| γ | 90° |
| Cell volume | 1374.84 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1284 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.177 |
| Weighted residual factors for all reflections included in the refinement | 0.1998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 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 2/01/80. |
2018089.cif 2018089.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. |
2018089.cif 2018089.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018089.cif 2018089.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. | 2018089.cif 2018089.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018089.cif 2018089.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018089.cif 2018089.hkl |
| 22192 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018089 via cif-deposit CGI script. |
2018089.cif |
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Users of the data should acknowledge the original authors of the
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