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Information card for entry 4022392
Preview
Coordinates | 4022392.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H34 O4 |
---|---|
Calculated formula | C20 H34 O4 |
SMILES | O[C@@]12[C@H]([C@]3([C@H](CC1)[C@]1(C)[C@@H](OC(OCC1)(C)C)CC3)C)CC[C@@H]2O.O[C@]12[C@@H]([C@@]3([C@@H](CC1)[C@@]1(C)[C@H](OC(OCC1)(C)C)CC3)C)CC[C@H]2O |
Title of publication | Highly Stereocontrolled Synthesis of Natural Barbacenic Acid, Novel Bisnorditerpene from Barbacenia flava |
Authors of publication | Amaury Patin; Alice Kanazawa; Christian Philouze; Andrew E. Greene; Estela Muri; Eliezer Barreiro; Paulo C. C. Costa |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2003 |
Journal volume | 68 |
Pages of publication | 3831 - 3837 |
a | 7.073 ± 0.006 Å |
b | 15.128 ± 0.004 Å |
c | 20.629 ± 0.002 Å |
α | 108.14 ± 0.02° |
β | 90.11 ± 0.03° |
γ | 116.72 ± 0.03° |
Cell volume | 1847 ± 2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0597 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for all reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.1078 |
Goodness-of-fit parameter for all reflections | 1.997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.997 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4022392.html
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Users of the data should acknowledge the original authors of the
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