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Information card for entry 7037501
Preview
Coordinates | 7037501.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-Hydroxy-6-methyl-2-(p-tolyl)-4H-pyran-4-thione |
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Formula | C13 H12 O2 S |
Calculated formula | C13 H12 O2 S |
SMILES | S=c1c(O)c(oc(c1)C)c1ccc(cc1)C |
Title of publication | Cytotoxicity and preliminary mode of action studies of novel 2-aryl-4-thiopyrone-based organometallics. |
Authors of publication | Schmidlehner, Melanie; Flocke, Lea S.; Roller, Alexander; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 45 |
Journal issue | 2 |
Pages of publication | 724 - 733 |
a | 11.1036 ± 0.0004 Å |
b | 6.9087 ± 0.0002 Å |
c | 14.7366 ± 0.0005 Å |
α | 90° |
β | 101.072 ± 0.0013° |
γ | 90° |
Cell volume | 1109.42 ± 0.06 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0397 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.0965 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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/7037501.html
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