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Information card for entry 2235647
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| Coordinates | 2235647.cif |
|---|---|
| Structure factors | 2235647.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>R</i>)-4-Isopropyl-3-isopropylsulfanyl-5,5-diphenyl-1,3-oxazolidin-2-one |
|---|---|
| Formula | C21 H25 N O2 S |
| Calculated formula | C21 H25 N O2 S |
| SMILES | S(N1C(=O)OC([C@H]1C(C)C)(c1ccccc1)c1ccccc1)C(C)C |
| Title of publication | (<i>R</i>)-4-Isopropyl-3-isopropylsulfanyl-5,5-diphenyl-1,3-oxazolidin-2-one |
| Authors of publication | Pozza Silveira, Gustavo; Bonfante de Carvallho, Cassandra; Oliver, Allen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2048 |
| a | 6.0621 ± 0.0001 Å |
| b | 17.2963 ± 0.0003 Å |
| c | 18.5398 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1943.93 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235647.cif 2235647.hkl |
| 201979 | 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. |
2235647.cif 2235647.hkl |
| 181278 | 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 2/23/56. |
2235647.cif 2235647.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235647.cif 2235647.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235647.cif 2235647.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. | 2235647.cif 2235647.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235647.cif 2235647.hkl |
| 64120 | 2012-08-11 | cif/ Adding structures of 2235647 via cif-deposit CGI script. |
2235647.cif |
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Users of the data should acknowledge the original authors of the
structural data.