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Information card for entry 2006999
Preview
| Coordinates | 2006999.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C18 H22 O4 S |
|---|---|
| Calculated formula | C18 H22 O4 S |
| SMILES | S(C(=C1\C(=O)OC(OC1=O)(C)C)/c1ccc(cc1)C(C)(C)C)C |
| 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 | 9.4818 ± 0.0009 Å |
| b | 9.7365 ± 0.0004 Å |
| c | 10.6089 ± 0.001 Å |
| α | 93.469 ± 0.008° |
| β | 113.697 ± 0.005° |
| γ | 97.89 ± 0.008° |
| Cell volume | 881.08 ± 0.13 Å3 |
| Cell temperature | 220 ± 0.2 K |
| Ambient diffraction temperature | 220 ± 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 significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0402 |
| Goodness-of-fit parameter for significantly intense reflections | 1.1073 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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