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Information card for entry 8106424
Preview
| Coordinates | 8106424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 Br N2 O |
|---|---|
| Calculated formula | C17 H21 Br N2 O |
| SMILES | Brc1ccc(NC(=O)NC23CC4CC(C3)CC(C2)C4)cc1 |
| Title of publication | Crystal structure of 3-(adamantan-1-yl)-1-(4-bromophenyl)urea, C17H21BrN2O |
| Authors of publication | Al-Omary, Fatmah A. M.; Al-Rasheed, Lamees S.; Ghabbour, Hazem A.; El-Emam, Ali A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 37 - 39 |
| a | 9.2558 ± 0.0012 Å |
| b | 13.0186 ± 0.0017 Å |
| c | 13.4684 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1622.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1243 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280211 (current) | 2023-01-06 | cif/ Adding structures of 8106424 via cif-deposit CGI script. |
8106424.cif |
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Users of the data should acknowledge the original authors of the
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