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Information card for entry 4029080
Preview
Coordinates | 4029080.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H22 O8 |
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Calculated formula | C22 H22 O8 |
SMILES | O=C1[C@]2(OC)OC(=O)[C@H]3[C@@H]2C(=C[C@@H]1[C@@H]3c1ccc(OC)c(OC)c1)/C=C/C(=O)OC.O=C1[C@@]2(OC)OC(=O)[C@@H]3[C@H]2C(=C[C@H]1[C@H]3c1ccc(OC)c(OC)c1)/C=C/C(=O)OC |
Title of publication | Explorations of caffeic acid derivatives: total syntheses of rufescenolide, yunnaneic acids C and D, and studies toward yunnaneic acids A and B. |
Authors of publication | Griffith, Daniel R.; Botta, Lorenzo; St Denis, Tyler G.; Snyder, Scott A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 1 |
Pages of publication | 88 - 105 |
a | 8.3052 ± 0.001 Å |
b | 14.2683 ± 0.0018 Å |
c | 17.062 ± 0.002 Å |
α | 90° |
β | 100.866 ± 0.002° |
γ | 90° |
Cell volume | 1985.6 ± 0.4 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1398 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.0973 |
Weighted residual factors for all reflections included in the refinement | 0.119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4029080.html
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structural data.