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Information card for entry 8107086
Preview
| Coordinates | 8107086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 Br N2 S |
|---|---|
| Calculated formula | C17 H21 Br N2 S |
| SMILES | Brc1ccc(NC(=S)NC23CC4CC(C3)CC(C2)C4)cc1 |
| Title of publication | Crystal structure of 1-(adamantan-1-yl)-3-(4-bromophenyl)thiourea, C17H21BrN2S |
| 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 | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1033 - 1035 |
| a | 17.0675 ± 0.0007 Å |
| b | 8.3422 ± 0.0003 Å |
| c | 22.597 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3217.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282730 (current) | 2023-04-19 | cif/ Adding structures of 8107086 via cif-deposit CGI script. |
8107086.cif |
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Users of the data should acknowledge the original authors of the
structural data.