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Information card for entry 2231377
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| Coordinates | 2231377.cif |
|---|---|
| Structure factors | 2231377.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | clostebol acetate |
|---|---|
| Chemical name | (8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>S</i>)-4-chloro- 3-oxoandrost-4-en-17β-yl acetate |
| Formula | C21 H29 Cl O3 |
| Calculated formula | C21 H29 Cl O3 |
| SMILES | ClC1=C2CC[C@@H]3[C@@H]([C@]2(CCC1=O)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)C)C |
| Title of publication | Clostebol acetate |
| Authors of publication | Maccaroni, Elisabetta; Mele, Andrea; Del Rosso, Renato; Malpezzi, Luciana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1952 - o1953 |
| a | 7.74 ± 0.001 Å |
| b | 12.631 ± 0.002 Å |
| c | 19.275 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1884.4 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71069 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. |
2231377.cif 2231377.hkl |
| 181235 | 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 2/23/13. |
2231377.cif 2231377.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. |
2231377.cif 2231377.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231377.cif 2231377.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. | 2231377.cif 2231377.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231377.cif 2231377.hkl |
| 27295 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231377 via cif-deposit CGI script. |
2231377.cif |
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Users of the data should acknowledge the original authors of the
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