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Information card for entry 7118177
Preview
Coordinates | 7118177.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H26 N2 O6 S |
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Calculated formula | C20 H26 N2 O6 S |
SMILES | S1[C@@H]2O[C@@H]([C@@H](OC)[C@H](OC)[C@H]2OC\1=N/c1cn(c2c1c(OC)ccc2)C)COC |
Title of publication | Divergent reactivity of an indole glucosinolate yields Lossen or Neber rearrangement products: the phytoalexin rapalexin A or a unique β-d-glucopyranose fused heterocycle. |
Authors of publication | Pedras, M. S. C.; To, Q. H.; Schatte, G. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2016 |
Journal volume | 52 |
Journal issue | 12 |
Pages of publication | 2505 - 2508 |
a | 14.0216 ± 0.0005 Å |
b | 21.3117 ± 0.0008 Å |
c | 6.4976 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1941.64 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.0415 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1121 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.68879 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7118177.html
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