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Information card for entry 2237902
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| Coordinates | 2237902.cif |
|---|---|
| Structure factors | 2237902.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-Methyl 3-(2-methoxyphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
|---|---|
| Formula | C19 H17 N O5 |
| Calculated formula | C19 H17 N O5 |
| SMILES | COc1ccccc1[C@H]1ON=C2[C@]1(COc1c2cccc1)C(=O)OC.COc1ccccc1[C@@H]1ON=C2[C@@]1(COc1c2cccc1)C(=O)OC |
| Title of publication | <i>rac</i>-Methyl 3-(2-methoxyphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
| 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 | o664 |
| a | 9.4804 ± 0.0004 Å |
| b | 9.6401 ± 0.0004 Å |
| c | 10.7013 ± 0.0005 Å |
| α | 81.308 ± 0.002° |
| β | 67.801 ± 0.002° |
| γ | 69.085 ± 0.002° |
| Cell volume | 845.71 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
2237902.cif 2237902.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. |
2237902.cif 2237902.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. |
2237902.cif 2237902.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. |
2237902.cif 2237902.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237902.cif 2237902.hkl |
| 86583 | 2013-07-11 | cif/ Adding structures of 2237902 via cif-deposit CGI script. |
2237902.cif |
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Users of the data should acknowledge the original authors of the
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