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Information card for entry 2237922
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| Coordinates | 2237922.cif |
|---|---|
| Structure factors | 2237922.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-3-(4-Chlorophenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile |
|---|---|
| Formula | C17 H11 Cl N2 O2 |
| Calculated formula | C17 H11 Cl N2 O2 |
| SMILES | N#C[C@]12COc3c(C2=NO[C@H]1c1ccc(cc1)Cl)cccc3.N#C[C@@]12COc3c(C2=NO[C@@H]1c1ccc(cc1)Cl)cccc3 |
| Title of publication | <i>rac</i>-3-(4-Chlorophenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile |
| Authors of publication | Paramasivam, S.; Srinivasan, J.; Seshadri, P.R.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o716 |
| a | 6.7891 ± 0.0002 Å |
| b | 13.9921 ± 0.0003 Å |
| c | 15.1788 ± 0.0003 Å |
| α | 90° |
| β | 101.175 ± 0.001° |
| γ | 90° |
| Cell volume | 1414.55 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
2237922.cif 2237922.hkl |
| 181301 | 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 2/23/79. |
2237922.cif 2237922.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. |
2237922.cif 2237922.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237922.cif 2237922.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237922.cif 2237922.hkl |
| 86604 | 2013-07-11 | cif/ Adding structures of 2237922 via cif-deposit CGI script. |
2237922.cif |
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Users of the data should acknowledge the original authors of the
structural data.