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Information card for entry 2203257
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| Coordinates | 2203257.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 1,1-[2,6-bis-(hydroxymethyl)-4-methylphenol]-benzaldehydeacetal |
|---|---|
| Chemical name | 1,1-[2,6-bis-(hydroxymethyl)-4-methylphenol]-benzaldehydeacetal |
| Formula | C16 H16 O3 |
| Calculated formula | C16 H16 O3 |
| SMILES | O1c2c(cc(cc2COC1c1ccccc1)C)CO |
| Title of publication | 2,6-Bis(hydroxymethyl)-4-methylphenol benzylidene 1,2-acetal |
| Authors of publication | Yin, Caixia; Huo, Fangjun; Gao, Fei; Yang, Pin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 3 |
| Pages of publication | o457 - o459 |
| a | 22.782 ± 0.011 Å |
| b | 4.884 ± 0.002 Å |
| c | 23.432 ± 0.011 Å |
| α | 90° |
| β | 92.461 ± 0.007° |
| γ | 90° |
| Cell volume | 2605 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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