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Information card for entry 2008461
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| Coordinates | 2008461.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 3-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylbenzoic acid |
|---|---|
| Formula | C13 H16 O4 |
| Calculated formula | C13 H16 O4 |
| SMILES | OC(=O)c1cccc(c1C)CCC1OCCO1 |
| Title of publication | 3-[2-(1,3-Dioxolan-2-yl)ethyl]-2-methylbenzoic acid |
| Authors of publication | Gerkin, Roger E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 798 - 801 |
| a | 12.148 ± 0.002 Å |
| b | 24.682 ± 0.002 Å |
| c | 8.021 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2405 ± 0.7 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Goodness-of-fit parameter for significantly intense reflections | 1.42 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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