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Information card for entry 2238460
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| Coordinates | 2238460.cif |
|---|---|
| Structure factors | 2238460.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2-<i>tert</i>-Butyl-3-phenyl-2,3-dihydroisoxazole-4,5-diyl)bis(phenylmethanone) |
|---|---|
| Formula | C27 H25 N O3 |
| Calculated formula | C27 H25 N O3 |
| SMILES | O=C(c1ccccc1)C1=C(C(N(O1)C(C)(C)C)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | (2-<i>tert</i>-Butyl-3-phenyl-2,3-dihydroisoxazole-4,5-diyl)bis(phenylmethanone) |
| Authors of publication | Sandhya, R.; Sithambaresan, M.; Prathapan, S.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1284 - o1285 |
| a | 20.1034 ± 0.0012 Å |
| b | 17.799 ± 0.001 Å |
| c | 6.1366 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2195.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238460.cif 2238460.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. |
2238460.cif 2238460.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238460.cif 2238460.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238460.cif 2238460.hkl |
| 88327 | 2013-09-04 | cif/ Adding structures of 2238460 via cif-deposit CGI script. |
2238460.cif |
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Users of the data should acknowledge the original authors of the
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