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Information card for entry 4032532
Preview
Coordinates | 4032532.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H19 N3 S |
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Calculated formula | C18 H19 N3 S |
SMILES | c1(ccc(cc1)C)C1N(/C(=N/C(C)C)SN=1)c1ccccc1 |
Title of publication | I2-Catalyzed Oxidative N-S Bond Formation: Metal-Free Regiospecific Synthesis of N-Fused and 3,4-Disubstituted 5-Imino-1,2,4-thiadiazoles. |
Authors of publication | Tumula, Nagaraju; Jatangi, Nagesh; Palakodety, Radha Krishna; Balasubramanian, Sridhar; Nakka, Mangarao |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 10 |
Pages of publication | 5310 - 5316 |
a | 5.882 ± 0.016 Å |
b | 9 ± 0.019 Å |
c | 15.23 ± 0.03 Å |
α | 92.86 ± 0.04° |
β | 95.13 ± 0.07° |
γ | 96.63 ± 0.05° |
Cell volume | 796 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0441 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.099 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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