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Information card for entry 2233519
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| Coordinates | 2233519.cif |
|---|---|
| Structure factors | 2233519.hkl |
| Original IUCr paper | HTML |
| Common name | 3β-Acetoxy-5α-cholestan-6-one 2-cyanoacetylhydrazone |
|---|---|
| Chemical name | 6-[2-(2-Cyanoacetyl)hydrazin-1-ylidene]-5α-cholestan-3β-yl acetate |
| Formula | C32 H51 N3 O3 |
| Calculated formula | C32 H51 N3 O3 |
| SMILES | N#CCC(=O)N/N=C1\C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@H]1C[C@H](CC2)OC(=O)C)C)[C@@H](CCCC(C)C)C |
| Title of publication | 3β-Acetoxy-5α-cholestan-6-one 2-cyanoacetylhydrazone |
| Authors of publication | Yusufzai, Samina Khan; Osman, Hasnah; Sulaiman, Othman; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o473 - o474 |
| a | 17.1691 ± 0.0002 Å |
| b | 9.6694 ± 0.0001 Å |
| c | 19.1447 ± 0.0003 Å |
| α | 90° |
| β | 109.171 ± 0.001° |
| γ | 90° |
| Cell volume | 3002.05 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (current) | 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 2/23/35. |
2233519.cif 2233519.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. |
2233519.cif 2233519.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233519.cif 2233519.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. | 2233519.cif 2233519.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233519.cif 2233519.hkl |
| 38315 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233519 via cif-deposit CGI script. |
2233519.cif |
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Users of the data should acknowledge the original authors of the
structural data.