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Information card for entry 4028583
Preview
Coordinates | 4028583.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H14 N2 O3 S2 |
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Calculated formula | C16 H14 N2 O3 S2 |
SMILES | c1(nc(c2ccccc2n1)OS(=O)(=O)c1ccc(cc1)C)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 | 7.2005 ± 0.0002 Å |
b | 7.8115 ± 0.0002 Å |
c | 14.1006 ± 0.0004 Å |
α | 82.8219 ± 0.0018° |
β | 87.622 ± 0.002° |
γ | 81.448 ± 0.002° |
Cell volume | 777.93 ± 0.04 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 | 0.0558 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.0974 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
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/4028583.html
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