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Information card for entry 2226283
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| Coordinates | 2226283.cif |
|---|---|
| Structure factors | 2226283.hkl |
| Original IUCr paper | HTML |
| Common name | 3β-Chlorocholest-5-ene |
|---|---|
| Chemical name | 3β-Chlorocholest-5-ene |
| Formula | C27 H45 Cl |
| Calculated formula | C27 H45 Cl |
| SMILES | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Cl)C)C |
| Title of publication | A second monoclinic polymorph of 3β-chlorocholest-5-ene |
| Authors of publication | Khan, Mohd. Shaheen; Sulaiman, Othman; Mohamed, Issam Ahmed; Yeap, Chin Sing; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1249 - o1250 |
| a | 21.208 ± 0.002 Å |
| b | 7.5302 ± 0.0007 Å |
| c | 30.778 ± 0.003 Å |
| α | 90° |
| β | 91.453 ± 0.002° |
| γ | 90° |
| Cell volume | 4913.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181183 (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 2/22/62. |
2226283.cif 2226283.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. |
2226283.cif 2226283.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226283.cif 2226283.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. | 2226283.cif 2226283.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226283.cif 2226283.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226283.cif 2226283.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226283.cif 2226283.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226283.cif |
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Users of the data should acknowledge the original authors of the
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