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Information card for entry 2227491
Preview
| Coordinates | 2227491.cif |
|---|---|
| Structure factors | 2227491.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3-Methyl-5α-cholest-2-ene |
|---|---|
| Chemical name | (1<i>S</i>,2<i>S</i>,7<i>R</i>,10<i>R</i>,11<i>R</i>,14<i>R</i>,15<i>R</i>)- 2,5,10,15-tetramethyl-14-[(2<i>R</i>)-6-methylheptan-2- yl]tetracyclo[8.7.0.0^2,7^.0^11,15^]heptadec-4-ene |
| Formula | C28 H48 |
| Calculated formula | C28 H48 |
| SMILES | [C@H]12CC(=CC[C@]1(C)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)[C@H](CC2)[C@H](C)CCCC(C)C)C |
| Title of publication | 3-Methyl-5α-cholest-2-ene |
| Authors of publication | Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2265 |
| a | 22.216 ± 0.003 Å |
| b | 11.7576 ± 0.0015 Å |
| c | 9.6335 ± 0.0013 Å |
| α | 90° |
| β | 106.652 ± 0.002° |
| γ | 90° |
| Cell volume | 2410.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227491.cif 2227491.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227491.cif 2227491.hkl |
| 181195 | 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 2/22/74. |
2227491.cif 2227491.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. |
2227491.cif 2227491.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227491.cif 2227491.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. | 2227491.cif 2227491.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227491.cif 2227491.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227491.cif 2227491.hkl |
| 4528 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227491 via cif-deposit CGI script. |
2227491.cif |
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