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Information card for entry 4029070
Preview
Coordinates | 4029070.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-(1H-benzo[d][1,2,3]triazol-1-yl)benzo[d]thiazole |
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Formula | C13 H8 N4 S |
Calculated formula | C13 H8 N4 S |
SMILES | s1c2c(nc1n1nnc3c1cccc3)cccc2 |
Title of publication | Synthesis of 2-N/S/C-substituted benzothiazoles via intramolecular cyclative cleavage of benzotriazole ring. |
Authors of publication | Kumar, Dhananjay; Mishra, Bhuwan B.; Tiwari, Vinod K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 1 |
Pages of publication | 251 - 266 |
a | 4.75 ± 0.005 Å |
b | 13.031 ± 0.005 Å |
c | 18.356 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 1136.2 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.064 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.092 |
Weighted residual factors for all reflections included in the refinement | 0.1011 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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