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Information card for entry 4028579
Preview
Coordinates | 4028579.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H15 N3 O3 S3 |
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Calculated formula | C18 H15 N3 O3 S3 |
SMILES | c1(ccc(cc1)C#N)S(=O)(=O)Oc1c2c3CCCCc3sc2nc(n1)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 | 7.6137 ± 0.0002 Å |
b | 10.2745 ± 0.0002 Å |
c | 12.3735 ± 0.0004 Å |
α | 102.081 ± 0.0011° |
β | 93.9533 ± 0.001° |
γ | 107.418 ± 0.0011° |
Cell volume | 894.08 ± 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 | 0.0495 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0848 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
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/4028579.html
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structural data.