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Information card for entry 2018493
Preview
| Coordinates | 2018493.cif |
|---|---|
| Structure factors | 2018493.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | methyl (2<i>R</i>)-2-[(3<i>R</i>,5<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>, 13<i>S</i>,14<i>S</i>)-10,13-dimethyl-2',17-dioxohexadecahydro-3'<i>H</i>- spiro[cyclopenta[<i>a</i>]phenanthrene-3,5'-[1,3]oxazolidin-3'-yl]]- 4-methylpentanoate |
|---|---|
| Formula | C28 H43 N O5 |
| Calculated formula | C28 H43 N O5 |
| SMILES | O1[C@@]2(CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)CN(C1=O)[C@@H](C(=O)OC)CC(C)C |
| Title of publication | Two androsterone derivatives as inhibitors of androgen biosynthesis |
| Authors of publication | Djigoue, Guy-Bertrand; Simard, Michel; Kenmogne, Lucie-Carolle; Poirier, Donald |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o231 - o234 |
| a | 6.3941 ± 0.0002 Å |
| b | 18.144 ± 0.0007 Å |
| c | 22.6047 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2622.47 ± 0.17 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018493.cif 2018493.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018493.cif 2018493.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018493.cif 2018493.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018493.cif 2018493.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. | 2018493.cif 2018493.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018493.cif 2018493.hkl |
| 61600 | 2012-07-05 | cif/ Adding structures of 2018492, 2018493 via cif-deposit CGI script. |
2018493.cif |
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Users of the data should acknowledge the original authors of the
structural data.