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Information card for entry 7227199
Preview
| Coordinates | 7227199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 Br N2 O2 |
|---|---|
| Calculated formula | C16 H19 Br N2 O2 |
| SMILES | C1CCCCCC21C(=O)N(C(=O)N2)Cc1ccc(cc1)Br |
| Title of publication | Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety |
| Authors of publication | Lazić, Anita; Trišović, Nemanja; Radovanović, Lidija; Rogan, Jelena; Poleti, Dejan; Vitnik, Željko; Vitnik, Vesna; Ušćumlić, Gordana |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 469 |
| a | 6.4576 ± 0.0013 Å |
| b | 13.713 ± 0.003 Å |
| c | 18.624 ± 0.004 Å |
| α | 72.03 ± 0.03° |
| β | 84.97 ± 0.03° |
| γ | 84.93 ± 0.03° |
| Cell volume | 1559.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227199.cif |
| 191564 | 2017-02-04 | cif/ Updating files of 7227194, 7227195, 7227196, 7227197, 7227198, 7227199 Original log message: Adding full bibliography for 7227194--7227199.cif. |
7227199.cif |
| 188761 | 2016-11-30 | cif/ Adding structures of 7227194, 7227195, 7227196, 7227197, 7227198, 7227199 via cif-deposit CGI script. |
7227199.cif |
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Users of the data should acknowledge the original authors of the
structural data.