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Information card for entry 4511300
Preview
| Coordinates | 4511300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Stanozolol / D-phenyllactic acid cocrystal |
|---|---|
| Chemical name | (R)-2-hydroxy-3-phenylpropanoic acid compound with acetonitrile and (1S,10aS,12aS)-1,10a,12a-trimethyl- 1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta [5,6]naphtho[1,2-f]indazol-1-ol (1:1:2) |
| Formula | C53 H77 N5 O5 |
| Calculated formula | C53 H77 N5 O5 |
| SMILES | CC#N.c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2[nH]n1)(C)O)C)C.c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2[nH]n1)(C)O)C)C.c1ccccc1C[C@H](C(=O)O)O |
| Title of publication | How Cocrystallization Affects Solid-State Tautomerism: Stanozolol Case Study |
| Authors of publication | Tilborg, Anaëlle; Springuel, Géraldine; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3408 |
| a | 58.6098 ± 0.0012 Å |
| b | 7.5624 ± 0.0002 Å |
| c | 10.7139 ± 0.0004 Å |
| α | 90° |
| β | 97.989 ± 0.002° |
| γ | 90° |
| Cell volume | 4702.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0837 |
| Weighted residual factors for significantly intense reflections | 0.2139 |
| Weighted residual factors for all reflections included in the refinement | 0.2237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179660 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511300.cif |
| 119040 | 2014-07-05 | cif/ Updating files of 4511300, 4511301, 4511302 Original log message: Adding full bibliography for 4511300--4511302.cif. |
4511300.cif |
| 116438 | 2014-06-12 | cif/ Adding structures of 4511300 via cif-deposit CGI script. |
4511300.cif |
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