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Information card for entry 2232431
Preview
| Coordinates | 2232431.cif |
|---|---|
| Structure factors | 2232431.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl (2<i>S</i>)-2-{3-[(<i>R</i>)-bis(<i>tert</i>- butoxycarbonyl)amino]-2-oxopiperidin-1-yl}-3-methylbutanoate |
|---|---|
| Formula | C24 H42 N2 O7 |
| Calculated formula | C24 H42 N2 O7 |
| SMILES | C1(=O)[C@@H](CCCN1[C@@H](C(C)C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
| Title of publication | <i>tert</i>-Butyl (2<i>S</i>)-2-{3-[(<i>R</i>)-bis(<i>tert</i>-butoxycarbonyl)amino]-2-oxopiperidin-1-yl}-3-methylbutanoate |
| Authors of publication | Kangas, Michael J.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3057 |
| a | 27.282 ± 0.003 Å |
| b | 9.4315 ± 0.001 Å |
| c | 11.5884 ± 0.001 Å |
| α | 90° |
| β | 110.729 ± 0.001° |
| γ | 90° |
| Cell volume | 2788.8 ± 0.5 Å3 |
| Cell temperature | 86 ± 0.5 K |
| Ambient diffraction temperature | 86 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2232431.cif 2232431.hkl |
| 181246 | 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 2/23/24. |
2232431.cif 2232431.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. |
2232431.cif 2232431.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232431.cif 2232431.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. | 2232431.cif 2232431.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232431.cif 2232431.hkl |
| 31089 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232431 via cif-deposit CGI script. |
2232431.cif |
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Users of the data should acknowledge the original authors of the
structural data.