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Information card for entry 1557039
Preview
Coordinates | 1557039.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H32 O4 |
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Calculated formula | C20 O4 |
SMILES | O1[C@@]2([C@@H]3[C@@H]1[C@@](O)(CC(=O)[C@@H]1[C@@](O)(CC[C@H]1[C@@]3(CC2)C)C)C)C(C)C |
Title of publication | Tobacco Chemistry. 83. Four New Cyclized Cembranoids from Tobacco |
Authors of publication | Eklund, Ann-Marie; Forsblom, Ingrid; Berg, Jan-Eric; Damberg, Charlotta; Wahlberg, Inger |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1998 |
Journal volume | 52 |
Pages of publication | 1254 - 1262 |
a | 14.419 ± 0.0018 Å |
b | 15.8566 ± 0.0011 Å |
c | 17.355 ± 0.0043 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3968 ± 1.1 Å3 |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.062 |
Weighted residual factors for all reflections included in the refinement | 0.071 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
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 |
---|---|---|---|
276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1557039.cif |
246815 | 2020-01-14 | cif/ Adding structures of 1557039 via cif-deposit CGI script. |
1557039.cif |
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Users of the data should acknowledge the original authors of the
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