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Information card for entry 2236412
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| Coordinates | 2236412.cif |
|---|---|
| Structure factors | 2236412.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>S</i>,4<i>S</i>)-3-Benzoyl-4-benzyl-2-(<i>tert</i>-butyl)-1,3- oxazolidin-5-one |
|---|---|
| Formula | C21 H23 N O3 |
| Calculated formula | C21 H23 N O3 |
| SMILES | c1ccccc1C(=O)N1[C@H](C(C)(C)C)OC(=O)[C@@H]1Cc1ccccc1 |
| Title of publication | (2<i>S</i>,4<i>S</i>)-3-Benzoyl-4-benzyl-2-<i>tert</i>-butyl-1,3-oxazolidin-5-one |
| Authors of publication | Dungan, Victoria J.; Mueller-Bunz, Helge; Rutledge, Peter J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2747 |
| a | 23.6627 ± 0.0017 Å |
| b | 7.1449 ± 0.0005 Å |
| c | 12.2265 ± 0.0009 Å |
| α | 90° |
| β | 117.47 ± 0.001° |
| γ | 90° |
| Cell volume | 1834 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0347 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2236412.cif 2236412.hkl |
| 181286 | 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 2/23/64. |
2236412.cif 2236412.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. |
2236412.cif 2236412.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236412.cif 2236412.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. | 2236412.cif 2236412.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236412.cif 2236412.hkl |
| 69982 | 2012-12-21 | cif/ Adding structures of 2236412 via cif-deposit CGI script. |
2236412.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.