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Information card for entry 8104803
Preview
| Coordinates | 8104803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H34 N2 O S |
|---|---|
| Calculated formula | C24 H34 N2 O S |
| SMILES | c1ccccc1Oc1cc(c(c(c1)C(C)C)/N=C(NC(C)(C)C)\SC)C(C)C |
| Title of publication | Crystal structure of 1‐tert‐butyl‐3‐(2,6‐diisopropyl‐4‐phenoxyphenyl)‐2-methylisothiourea, C24H34N2OS |
| Authors of publication | Zhao, Benbo; Fu, Kai; Xun, Miao-Miao; Yuan, Changchun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 693 - 695 |
| a | 11.0576 ± 0.0003 Å |
| b | 11.8406 ± 0.0003 Å |
| c | 18.0061 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2357.51 ± 0.11 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273803 (current) | 2022-03-18 | cif/ Adding structures of 8104803 via cif-deposit CGI script. |
8104803.cif |
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Users of the data should acknowledge the original authors of the
structural data.