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Information card for entry 8107029
Preview
| Coordinates | 8107029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 Br Cl N2 O S |
|---|---|
| Calculated formula | C14 H14 Br Cl N2 O S |
| SMILES | Brc1sc(nc1c1ccc(cc1)C)NC(=O)CCCCl |
| Title of publication | Crystal structure of N-(5-bromo-4-(p-tolyl)thiazol-2-yl)-4-chlorobutanamide, C14H14BrClN2OS |
| Authors of publication | Ghabbour, Hazem A.; Al-Omar, Mohamed A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 859 - 860 |
| a | 9.8377 ± 0.0005 Å |
| b | 9.6008 ± 0.0005 Å |
| c | 17.5784 ± 0.0011 Å |
| α | 90° |
| β | 113.107 ± 0.004° |
| γ | 90° |
| Cell volume | 1527.08 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282383 (current) | 2023-04-05 | cif/ Adding structures of 8107029 via cif-deposit CGI script. |
8107029.cif |
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Users of the data should acknowledge the original authors of the
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