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Information card for entry 1557038
Preview
Coordinates | 1557038.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H32 O4 |
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Calculated formula | C20 O4 |
SMILES | O[C@@]1([C@@H]2[C@@H]3O[C@]4(O[C@@]([C@H]2[C@H](O)C1)(CC4)C)C(=C)CC[C@H]3C(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 | 9.3134 ± 0.0004 Å |
b | 11.3699 ± 0.0014 Å |
c | 17.7933 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1884.2 ± 0.3 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 | 0.051 |
Weighted residual factors for significantly intense reflections | 0.054 |
Weighted residual factors for all reflections included in the refinement | 0.057 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
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 |
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246814 (current) | 2020-01-14 | cif/ Adding structures of 1557038 via cif-deposit CGI script. |
1557038.cif |
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