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Information card for entry 4028577
Preview
Coordinates | 4028577.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H14 N2 O3 S3 |
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Calculated formula | C12 H14 N2 O3 S3 |
SMILES | c1(nc2c(c(n1)OS(=O)(=O)C)c1CCCCc1s2)SC |
Title of publication | Regioselective Sulfonylation and N- to O-Sulfonyl Migration of Quinazolin-4(3H)-ones and Analogous Thienopyrimidin-4(3H)-ones |
Authors of publication | Matthias D. Mertens; Markus Pietsch; Gregor Schnakenburg; Michael Gütschow |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8966 - 8979 |
a | 7.4176 ± 0.0002 Å |
b | 9.5552 ± 0.0002 Å |
c | 10.6426 ± 0.0003 Å |
α | 73.5374 ± 0.0012° |
β | 71.7067 ± 0.0012° |
γ | 89.4121 ± 0.0015° |
Cell volume | 684.26 ± 0.03 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0321 |
Residual factor for significantly intense reflections | 0.0265 |
Weighted residual factors for significantly intense reflections | 0.0713 |
Weighted residual factors for all reflections included in the refinement | 0.0733 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 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/4028577.html
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