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Information card for entry 7227195
Preview
| Coordinates | 7227195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 Br N2 O2 |
|---|---|
| Calculated formula | C14 H15 Br N2 O2 |
| SMILES | C1(=O)NC2(C(=O)N1Cc1ccc(cc1)Br)CCCC2 |
| 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 | 13.622 ± 0.003 Å |
| b | 5.926 ± 0.0012 Å |
| c | 17.379 ± 0.004 Å |
| α | 90° |
| β | 101 ± 0.03° |
| γ | 90° |
| Cell volume | 1377.1 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
7227195.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. |
7227195.cif |
| 188761 | 2016-11-30 | cif/ Adding structures of 7227194, 7227195, 7227196, 7227197, 7227198, 7227199 via cif-deposit CGI script. |
7227195.cif |
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Users of the data should acknowledge the original authors of the
structural data.