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Information card for entry 2231260
Preview
| Coordinates | 2231260.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(4-isopropylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro- 1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
|---|---|
| Formula | C27 H27 N O4 |
| Calculated formula | C27 H27 N O4 |
| SMILES | c1cccc2c1[C@H]1[C@@](CO2)([C@@H](c2ccc(cc2)C(C)C)ON1c1ccccc1)C(=O)OC.c1cccc2c1[C@@H]1[C@](CO2)([C@H](c2ccc(cc2)C(C)C)ON1c1ccccc1)C(=O)OC |
| Title of publication | Methyl 3-(4-isopropylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
| Authors of publication | Kanchanadevi, J.; Anbalagan, G.; Srinivasan, J.; Bakthadoss, M.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1989 |
| a | 9.3555 ± 0.0003 Å |
| b | 10.7247 ± 0.0004 Å |
| c | 12.0449 ± 0.0004 Å |
| α | 94.707 ± 0.001° |
| β | 104.73 ± 0.001° |
| γ | 96.385 ± 0.001° |
| Cell volume | 1153.88 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1055 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2231260.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231260.cif |
| 27175 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231260 via cif-deposit CGI script. |
2231260.cif |
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