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Information card for entry 4029563
Preview
| Coordinates | 4029563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H38 O3 S |
|---|---|
| Calculated formula | C25 H38 O3 S |
| SMILES | S(=O)(=O)(C[C@H]1C(=O)CC[C@@]2([C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C)C)c1ccccc1 |
| Title of publication | A concise synthesis of ent-Cholesterol. |
| Authors of publication | Belani, Jitendra D.; Rychnovsky, Scott D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 2768 - 2773 |
| a | 8.2207 ± 0.0007 Å |
| b | 10.1241 ± 0.0009 Å |
| c | 14.7603 ± 0.0013 Å |
| α | 90° |
| β | 100.2 ± 0.002° |
| γ | 90° |
| Cell volume | 1209.04 ± 0.18 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029563.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029563.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4029563.cif |
| 115481 | 2014-06-03 | cif/ Adding structures of 4029563 via cif-deposit CGI script. |
4029563.cif |
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Users of the data should acknowledge the original authors of the
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