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Information card for entry 2234922
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| Coordinates | 2234922.cif |
|---|---|
| Structure factors | 2234922.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]pyridine-3-carboxylate <i>n</i>-hexane hemisolvate |
|---|---|
| Formula | C25 H36 N O3 S |
| Calculated formula | C25 H36 N O3 S |
| SMILES | S(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ncccc1C(=O)OC.CCCCCC |
| Title of publication | Methyl 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]pyridine-3-carboxylate <i>n</i>-hexane hemisolvate |
| Authors of publication | Ariffin, Azhar; Nordin, Nordiana; Yehye, Wagee A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1605 |
| a | 15.0665 ± 0.0005 Å |
| b | 9.4818 ± 0.0003 Å |
| c | 34.67 ± 0.0013 Å |
| α | 90° |
| β | 90.796 ± 0.003° |
| γ | 90° |
| Cell volume | 4952.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 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. |
2234922.cif 2234922.hkl |
| 181271 | 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 2/23/49. |
2234922.cif 2234922.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. |
2234922.cif 2234922.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234922.cif 2234922.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. | 2234922.cif 2234922.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234922.cif 2234922.hkl |
| 61539 | 2012-07-05 | cif/ Adding structures of 2234922 via cif-deposit CGI script. |
2234922.cif |
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Users of the data should acknowledge the original authors of the
structural data.