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Information card for entry 4036263
Preview
Coordinates | 4036263.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H28 O8 |
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Calculated formula | C20 H28 O8 |
SMILES | O=C(OC)[C@@]12OC(O[C@@H]1[C@H]1[C@H]3[C@@H]4OC(O[C@@]4(C[C@H]3[C@@H]2C1)C(=O)OC)(C)C)(C)C.O=C(OC)[C@]12OC(O[C@H]1[C@@H]1[C@@H]3[C@H]4OC(O[C@]4(C[C@@H]3[C@H]2C1)C(=O)OC)(C)C)(C)C |
Title of publication | Expansion of Thiele's Acid Chemistry in Pursuit of a Suite of Conformationally Constrained Scaffolds. |
Authors of publication | Chen, Jun; Kilpatrick, Brenden; Oliver, Allen G.; Wulff, Jeremy E. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 18 |
Pages of publication | 8979 - 8989 |
a | 6.7876 ± 0.0002 Å |
b | 21.2855 ± 0.0005 Å |
c | 13.9033 ± 0.0004 Å |
α | 90° |
β | 94.6 ± 0.0014° |
γ | 90° |
Cell volume | 2002.24 ± 0.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0428 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for significantly intense reflections | 0.0968 |
Weighted residual factors for all reflections included in the refinement | 0.0999 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036263.html
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Users of the data should acknowledge the original authors of the
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