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Information card for entry 2234366
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| Coordinates | 2234366.cif |
|---|---|
| Structure factors | 2234366.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenylsulfanyl)propyl]- 4,5-dihydro-1,3-oxazole |
|---|---|
| Formula | C20 H22 N2 O3 S |
| Calculated formula | C20 H22 N2 O3 S |
| SMILES | S([C@@H](C1=NC(CO1)(C)C)[C@H](CN(=O)=O)c1ccccc1)c1ccccc1.S([C@H](C1=NC(CO1)(C)C)[C@@H](CN(=O)=O)c1ccccc1)c1ccccc1 |
| Title of publication | 4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenylsulfanyl)propyl]-4,5-dihydro-1,3-oxazole |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Villar, José A. F. P.; Oliveira, Alfredo R. M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1225 - o1226 |
| a | 15.339 ± 0.003 Å |
| b | 5.704 ± 0.0008 Å |
| c | 22.786 ± 0.004 Å |
| α | 90° |
| β | 107.166 ± 0.002° |
| γ | 90° |
| Cell volume | 1904.8 ± 0.6 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (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 2/23/43. |
2234366.cif 2234366.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. |
2234366.cif 2234366.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234366.cif 2234366.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. | 2234366.cif 2234366.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234366.cif 2234366.hkl |
| 55638 | 2012-05-05 | cif/ Adding structures of 2234366 via cif-deposit CGI script. |
2234366.cif |
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Users of the data should acknowledge the original authors of the
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