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Information card for entry 2012513
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| Coordinates | 2012513.cif |
|---|---|
| Structure factors | 2012513.hkl |
| Original IUCr paper | HTML |
| Common name | (-)-Dimenthyl malonate |
|---|---|
| Chemical name | Bis(2-isopropyl-5-methylcyclohex-1-yl) malonate |
| Formula | C23 H40 O4 |
| Calculated formula | C23 H40 O4 |
| SMILES | O(C(=O)CC(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C |
| Title of publication | (–)-Dimenthyl malonate |
| Authors of publication | Coumbarides, Gregory S.; Eames, Jason; Motevalli, Majid; Yohannes, Yonas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 2 |
| Pages of publication | o84 - o85 |
| a | 12.99 ± 0.002 Å |
| b | 6.092 ± 0.003 Å |
| c | 14.528 ± 0.002 Å |
| α | 90° |
| β | 98.55 ± 0.02° |
| γ | 90° |
| Cell volume | 1136.9 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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