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Information card for entry 2239434
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| Coordinates | 2239434.cif |
|---|---|
| Structure factors | 2239434.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 1-phenyl-3-<i>p</i>-tolyl-1,9b-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a(4<i>H</i>)-carboxylate |
|---|---|
| Formula | C25 H23 N O4 |
| Calculated formula | C25 H23 N O4 |
| SMILES | c12ccccc1[C@@H]1[C@](CO2)([C@H](c2ccc(cc2)C)ON1c1ccccc1)C(=O)OC.c12ccccc1[C@H]1[C@@](CO2)([C@@H](c2ccc(cc2)C)ON1c1ccccc1)C(=O)OC |
| Title of publication | Methyl 1-phenyl-3-<i>p</i>-tolyl-1,9b-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a(4<i>H</i>)-carboxylate |
| Authors of publication | Raghuvarman, B.; Srinivasan, J.; Bakthadoss, M.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o281 - o282 |
| a | 14.0674 ± 0.0007 Å |
| b | 7.8105 ± 0.0004 Å |
| c | 19.768 ± 0.0009 Å |
| α | 90° |
| β | 110.456 ± 0.003° |
| γ | 90° |
| Cell volume | 2035.01 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239434.cif 2239434.hkl |
| 181313 | 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 2/23/94. |
2239434.cif 2239434.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. |
2239434.cif 2239434.hkl |
| 110717 | 2014-04-19 | cif/ hkl/ Adding structures of 2239434 via cif-deposit CGI script. |
2239434.cif 2239434.hkl |
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