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Information card for entry 2239395
Preview
| Coordinates | 2239395.cif |
|---|---|
| Structure factors | 2239395.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [2-Benzyl-3-(naphthalen-1-yl)-2,3-dihydro-1,2-oxazole-4,5-diyl]bis(phenylmethanone) |
|---|---|
| Formula | C34 H25 N O3 |
| Calculated formula | C34 H25 N O3 |
| SMILES | O=C(c1ccccc1)C1=C(C(N(O1)Cc1ccccc1)c1c2ccccc2ccc1)C(=O)c1ccccc1 |
| Title of publication | [2-Benzyl-3-(naphthalen-1-yl)-2,3-dihydro-1,2-oxazole-4,5-diyl]bis(phenylmethanone) |
| Authors of publication | Sandhya, R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o354 - o355 |
| a | 14.4105 ± 0.001 Å |
| b | 10.9408 ± 0.0009 Å |
| c | 16.0924 ± 0.0013 Å |
| α | 90° |
| β | 94.235 ± 0.004° |
| γ | 90° |
| Cell volume | 2530.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0931 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2239395.cif 2239395.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239395.cif 2239395.hkl |
| 181312 | 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 2/23/93. |
2239395.cif 2239395.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. |
2239395.cif 2239395.hkl |
| 110678 | 2014-04-19 | cif/ hkl/ Adding structures of 2239395 via cif-deposit CGI script. |
2239395.cif 2239395.hkl |
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Users of the data should acknowledge the original authors of the
structural data.