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Information card for entry 8106567
Preview
| Coordinates | 8106567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H27 Cl N2 S |
|---|---|
| Calculated formula | C24 H27 Cl N2 S |
| SMILES | Clc1cc(/N=C(SCc2ccccc2)/NC23CC4CC(C2)CC(C3)C4)ccc1 |
| Title of publication | Crystal structure of (Z)-3-(adamantan-1-yl)-1-(3-chlorophenyl)-S-benzylisothiourea, C24H27ClN2S |
| Authors of publication | El-Emam, Ali A.; Al-Omary, Fatmah A. M.; Al-Rasheed, Lamees S.; Ghabbour, Hazem A.; Al-Abdullah, Ebtehal S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 453 - 456 |
| a | 7.167 ± 0.0003 Å |
| b | 12.2734 ± 0.0006 Å |
| c | 13.156 ± 0.0006 Å |
| α | 109.605 ± 0.002° |
| β | 96.515 ± 0.002° |
| γ | 97.312 ± 0.002° |
| Cell volume | 1066.08 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280556 (current) | 2023-01-24 | cif/ Adding structures of 8106567 via cif-deposit CGI script. |
8106567.cif |
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Users of the data should acknowledge the original authors of the
structural data.