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Information card for entry 1558622
Preview
| Coordinates | 1558622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2(C22H36O4).H2O |
|---|---|
| Formula | C22 H37 O4.5 |
| Calculated formula | C22 O4.5 |
| SMILES | O[C@]1(/C=C/[C@@H](C[C@@H](O)/C(=C/CC/C(=C/[C@H](OC(=O)C)C1)C)C)C(C)C)C.O |
| Title of publication | Tobacco Chemistry. 75. Two New Cembratrienetriols from Tobacco |
| Authors of publication | Forsblom, Ingrid; Berg, Jan-Eric; Wahlberg, Inger |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 80 - 88 |
| a | 11.1233 ± 0.002 Å |
| b | 11.683 ± 0.0019 Å |
| c | 17.7141 ± 0.003 Å |
| α | 90° |
| β | 96.79 ± 0.01° |
| γ | 90° |
| Cell volume | 2285.9 ± 0.7 Å3 |
| Ambient diffraction temperature | 293 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 | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274567 (current) | 2022-04-19 | cif/1: Fixing some Z values and formulae |
1558622.cif |
| 254403 | 2020-07-20 | cif/ Adding structures of 1558622 via cif-deposit CGI script. |
1558622.cif |
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