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Information card for entry 2240377
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| Coordinates | 2240377.cif |
|---|---|
| Structure factors | 2240377.hkl |
| Original IUCr paper | HTML |
| Common name | Cholesteryl 2,4-dimethoxy-3-methylcinnamate |
|---|---|
| Chemical name | Cholest-5-en-3β-yl 3-(2,4-dimethoxy-3-methylphenyl)prop-2-enoate |
| Formula | C39 H58 O4 |
| Calculated formula | C39 H58 O4 |
| SMILES | C1[C@@]2(C)C(=CC[C@H]3[C@H]4[C@](CC[C@H]23)([C@H](CC4)[C@H](C)CCCC(C)C)C)C[C@H](C1)OC(=O)/C=C/c1c(c(c(cc1)OC)C)OC |
| Title of publication | Crystal structure of cholest-5-en-3β-yl 3-(2,4-dimethoxy-3-methylphenyl)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 | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o92 - o93 |
| a | 9.4626 ± 0.0006 Å |
| b | 12.2687 ± 0.0008 Å |
| c | 29.6074 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3437.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240377.cif 2240377.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240377.cif 2240377.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240377.cif 2240377.hkl |
| 129526 | 2015-01-11 | cif/ hkl/ Adding structures of 2240377 via cif-deposit CGI script. |
2240377.cif 2240377.hkl |
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Users of the data should acknowledge the original authors of the
structural data.