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Information card for entry 2000007
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| Coordinates | 2000007.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (±)-Methyltrachelogenin |
|---|---|
| Chemical name | 3,4-Bis[(3,4-dimethoxyphenyl)methyl]-3-hydoxydihydro-2(3H)-furanone |
| Formula | C22 H26 O7 |
| Calculated formula | C22 H26 O7 |
| SMILES | O1C(=O)[C@]([C@@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O.O1C(=O)[C@@]([C@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O |
| Title of publication | Room-temperature structure of (±)-methyltrachelogenin |
| Authors of publication | K. Khamlach; R. Dhal; E. Brown; M. Leblanc; G. Ferey |
| Journal of publication | Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. |
| Year of publication | 1989 |
| Journal volume | 45 |
| Pages of publication | 1746 - 1748 |
| a | 7.257 ± 0.003 Å |
| b | 14.474 ± 0.006 Å |
| c | 19.88 ± 0.01 Å |
| α | 90° |
| β | 103.38 ± 0.04° |
| γ | 90° |
| Cell volume | 2031.5 ± 1.6 Å3 |
| Ambient diffraction temperature | 250 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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