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Information card for entry 7204523
Preview
Coordinates | 7204523.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H11 N3 O2 S |
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Calculated formula | C13 H11 N3 O2 S |
SMILES | S1C=NN2C[C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@H]12.S1C=NN2C[C@@H]3[C@@H](C(=O)N(C3=O)c3ccccc3)[C@@H]12 |
Title of publication | A new tricyclic ring and a nitrogen???sulfur analogue of the tri-pentagon bowl: cycloaddition reactions of the unstablised 1,3,4-thiadiazolium-3-methanide 1,3-dipole: steric influences on the endo-effect: substituted pyrrolo[2,1-b]-1,3,4-thiadiazole systems: azolium 1,3-dipoles |
Authors of publication | Butler, Richard N.; Smyth, Georgina M.; McArdle, Patrick; Cunningham, Desmond |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2002 |
Journal issue | 24 |
Pages of publication | 2851 |
a | 10.537 ± 0.002 Å |
b | 11.71 ± 0.004 Å |
c | 12.259 ± 0.002 Å |
α | 117.58 ± 0.02° |
β | 99.77 ± 0.01° |
γ | 99.9 ± 0.02° |
Cell volume | 1265.8 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0395 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0886 |
Weighted residual factors for all reflections included in the refinement | 0.0902 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7204523.html
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