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Information card for entry 2238342
Preview
| Coordinates | 2238342.cif |
|---|---|
| Structure factors | 2238342.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>S</i>,3<i>S</i>)-3-(3-Bromophenyl)-6,6-dimethyl-2-nitro-2,3,6,7-tetrahydrobenzofuran-4(5<i>H</i>)-one |
|---|---|
| Formula | C16 H16 Br N O4 |
| Calculated formula | C16 H16 Br N O4 |
| SMILES | [C@H]1([C@H](C2=C(CC(CC2=O)(C)C)O1)c1cccc(c1)Br)N(=O)=O |
| Title of publication | (2<i>S</i>,3<i>S</i>)-3-(3-Bromophenyl)-6,6-dimethyl-2-nitro-2,3,6,7-tetrahydrobenzofuran-4(5<i>H</i>)-one |
| Authors of publication | Wang, Yifeng; Yao, Minjie; Dong, Kun; Xu, Danqian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1270 |
| a | 6.6799 ± 0.0007 Å |
| b | 7.3713 ± 0.0009 Å |
| c | 32.9075 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1620.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2238342.cif 2238342.hkl |
| 181305 | 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 2/23/83. |
2238342.cif 2238342.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. |
2238342.cif 2238342.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238342.cif 2238342.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238342.cif 2238342.hkl |
| 88183 | 2013-09-04 | cif/ Adding structures of 2238342 via cif-deposit CGI script. |
2238342.cif |
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Users of the data should acknowledge the original authors of the
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