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Information card for entry 2239760
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| Coordinates | 2239760.cif |
|---|---|
| Structure factors | 2239760.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol |
|---|---|
| Formula | C21 H18 N2 O4 |
| Calculated formula | C21 H18 N2 O4 |
| SMILES | O1[C@@H](O)[C@@H](N(c2c1cccc2)Cc1ccccc1N(=O)=O)c1ccccc1.O1[C@H](O)[C@H](N(c2ccccc12)Cc1c(N(=O)=O)cccc1)c1ccccc1 |
| Title of publication | 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol |
| Authors of publication | Chouguiat, Louisa; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o863 - o864 |
| a | 12.7332 ± 0.0014 Å |
| b | 14.2777 ± 0.0014 Å |
| c | 19.003 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3454.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2239760.cif 2239760.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239760.cif 2239760.hkl |
| 181316 | 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 2/23/97. |
2239760.cif 2239760.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. |
2239760.cif 2239760.hkl |
| 120011 | 2014-07-11 | cif/ hkl/ Adding structures of 2239760 via cif-deposit CGI script. |
2239760.cif 2239760.hkl |
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Users of the data should acknowledge the original authors of the
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