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Information card for entry 1543333
Preview
| Coordinates | 1543333.cif |
|---|---|
| Structure factors | 1543333.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzo[4,5]imidazo[2,1-<i>b</i>]thiazole-2-carbaldehyde |
|---|---|
| Formula | C10 H6 N2 O S |
| Calculated formula | C10 H6 N2 O S |
| SMILES | s1c(C=O)cn2c3ccccc3nc12 |
| Title of publication | Benzo[4,5]imidazo[2,1-<i>b</i>]thiazole-2-carbaldehyde |
| Authors of publication | Yallur, Basappa; Krishna, P. Murali; Hosamani, Amar A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160778 |
| a | 5.6514 ± 0.0016 Å |
| b | 21.22 ± 0.007 Å |
| c | 7.381 ± 0.002 Å |
| α | 90° |
| β | 96.473 ± 0.017° |
| γ | 90° |
| Cell volume | 879.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1921 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543333.cif 1543333.hkl |
| 182999 | 2016-05-18 | cif/ hkl/ Adding structures of 1543333 via cif-deposit CGI script. |
1543333.cif 1543333.hkl |
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Users of the data should acknowledge the original authors of the
structural data.