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Information card for entry 2311568
Preview
| Coordinates | 2311568.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>-Bis[(5-chloro-2-oxo-2,3-dihydrobenzo[<i>d</i>]oxazol-3-yl)methyl]-2-phenylethanamine |
|---|---|
| Formula | C24 H19 Cl2 N3 O4 |
| Calculated formula | C24 H19 Cl2 N3 O4 |
| SMILES | Clc1ccc2OC(=O)N(c2c1)CN(CN1C(=O)Oc2ccc(Cl)cc12)CCc1ccccc1 |
| Title of publication | Crystal structure and theoretical study of <i>N</i>,<i>N</i>-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[<i>d</i>]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine. |
| Authors of publication | Aydın, Abdullah; Soyer, Zeynep; Akkurt, Mehmet; Büyükgüngör, Orhan |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 5 |
| Pages of publication | 757 - 760 |
| a | 7.4028 ± 0.0005 Å |
| b | 7.4432 ± 0.0005 Å |
| c | 22.4616 ± 0.0015 Å |
| α | 97.255 ± 0.005° |
| β | 90.274 ± 0.005° |
| γ | 114.784 ± 0.005° |
| Cell volume | 1112.36 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311568.cif |
| 245990 | 2019-12-25 | cif/ Adding structures of 2311568 via cif-deposit CGI script. |
2311568.cif |
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Users of the data should acknowledge the original authors of the
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