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Information card for entry 2007000
Preview
| Coordinates | 2007000.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H12 O4 S2 |
|---|---|
| Calculated formula | C11.681 H12 O4 S2 |
| SMILES | CSC(=C1C(=O)OC(OC1=O)(C)C)c1cccs1 |
| Title of publication | Two Methylsulfanylmethylene Derivatives of Meldrum's Acid |
| Authors of publication | Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 234 - 236 |
| a | 6.137 ± 0.008 Å |
| b | 7.17 ± 0.008 Å |
| c | 15 ± 0.03 Å |
| α | 79 ± 0.08° |
| β | 84.36 ± 0.11° |
| γ | 83.08 ± 0.08° |
| Cell volume | 641.3 ± 1.7 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections | 0.187 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Goodness-of-fit parameter for all reflections | 1.152 |
| Goodness-of-fit parameter for significantly intense reflections | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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