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Information card for entry 2235425
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| Coordinates | 2235425.cif |
|---|---|
| Structure factors | 2235425.hkl |
| Original IUCr paper | HTML |
| Common name | Cholesteryl p-ethoxycinnamate |
|---|---|
| Chemical name | Cholest-5-en-3β-yl 3-(4-ethoxyphenyl)prop-2-enoate |
| Formula | C38 H56 O3 |
| Calculated formula | C38 H56 O3 |
| SMILES | CCOc1ccc(cc1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C |
| Title of publication | Cholest-5-en-3β-yl 3-(4-ethoxyphenyl)prop-2-enoate |
| Authors of publication | Bugenhagen, Bernhard; Munk, Ariane; Vill, Volkmar; Al-Jasem, Yosef; Thiemann, Thies |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2064 |
| a | 11.6919 ± 0.0005 Å |
| b | 10.5844 ± 0.0004 Å |
| c | 27.323 ± 0.0011 Å |
| α | 90° |
| β | 101.226 ± 0.001° |
| γ | 90° |
| Cell volume | 3316.6 ± 0.2 Å3 |
| Cell temperature | 100 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235425.cif 2235425.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. |
2235425.cif 2235425.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235425.cif 2235425.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. | 2235425.cif 2235425.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235425.cif 2235425.hkl |
| 63894 | 2012-08-10 | cif/ Adding structures of 2235425 via cif-deposit CGI script. |
2235425.cif |
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Users of the data should acknowledge the original authors of the
structural data.