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Information card for entry 8107550
Preview
| Coordinates | 8107550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 O2 S |
|---|---|
| Calculated formula | C12 H12 O2 S |
| Title of publication | Synthesis and crystal structure of 3-methyl-2-(methylthio)-4H-chromen-4-one, C12H12O2S |
| Authors of publication | Liu, Feng; Zhang, Yuming; Zhao, Zhimeng; Liu, Yi; Chen, Yang; Xiao, Tao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 4 |
| Pages of publication | 749 - 750 |
| a | 7.4771 ± 0.0001 Å |
| b | 8.686 ± 0.0001 Å |
| c | 16.0445 ± 0.0002 Å |
| α | 90° |
| β | 95.374 ± 0.001° |
| γ | 90° |
| Cell volume | 1037.45 ± 0.02 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286529 (current) | 2023-09-26 | cif/ Adding structures of 8107550 via cif-deposit CGI script. |
8107550.cif |
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Users of the data should acknowledge the original authors of the
structural data.