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Information card for entry 2234325
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| Coordinates | 2234325.cif |
|---|---|
| Structure factors | 2234325.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3β-Chloro-5α-cholestan-6-one |
|---|---|
| Formula | C27 H45 Cl O |
| Calculated formula | C27 H45 Cl O |
| SMILES | Cl[C@@H]1C[C@@H]2C(=O)C[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@@]1([C@H](CC[C@@H]31)[C@H](C)CCCC(C)C)C |
| Title of publication | 3β-Chloro-5α-cholestan-6-one |
| Authors of publication | Yusufzai, Samina Khan; Osman, Hasnah; Rahim, Aisyah Saad Abdul; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1211 - o1212 |
| a | 7.6603 ± 0.0003 Å |
| b | 15.7249 ± 0.0006 Å |
| c | 20.8434 ± 0.0008 Å |
| α | 90° |
| β | 94.069 ± 0.002° |
| γ | 90° |
| Cell volume | 2504.41 ± 0.17 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1598 |
| Weighted residual factors for all reflections included in the refinement | 0.1789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234325.cif 2234325.hkl |
| 181265 | 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 2/23/43. |
2234325.cif 2234325.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. |
2234325.cif 2234325.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234325.cif 2234325.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. | 2234325.cif 2234325.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234325.cif 2234325.hkl |
| 55596 | 2012-05-05 | cif/ Adding structures of 2234325 via cif-deposit CGI script. |
2234325.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.