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Information card for entry 7244961
Preview
| Coordinates | 7244961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 Br N2 O3 |
|---|---|
| Calculated formula | C15 H15 Br N2 O3 |
| SMILES | C1(=O)NC2(C(=O)N1C(=O)c1ccc(cc1)Br)CCCCC2 |
| Title of publication | Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group |
| Authors of publication | Lazić, Anita; Radovanović, Lidija; Gak Simić, Kristina; Rogan, Jelena; Janjić, Goran; Trišović, Nemanja; Đorđević, Ivana |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.6479 ± 0.0013 Å |
| b | 10.089 ± 0.002 Å |
| c | 12.122 ± 0.002 Å |
| α | 106.54 ± 0.03° |
| β | 100.99 ± 0.03° |
| γ | 91.53 ± 0.03° |
| Cell volume | 762.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275561 (current) | 2022-05-20 | cif/ Adding structures of 7244960, 7244961 via cif-deposit CGI script. |
7244961.cif |
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Users of the data should acknowledge the original authors of the
structural data.