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Information card for entry 7158525
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Coordinates | 7158525.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H42 O9 |
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Calculated formula | C29 H42 O9 |
Title of publication | Synthesis of 12β-methyl-18-<i>nor</i>-avicholic acid analogues as potential TGR5 agonists. |
Authors of publication | Ure, Elizabeth M.; Harris, Lawrence D.; Cameron, Scott A.; Weymouth-Wilson, Alex; Furneaux, Richard H.; Pitman, Janet L.; Hinkley, Simon F.; Luxenburger, Andreas |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2022 |
Journal volume | 20 |
Journal issue | 17 |
Pages of publication | 3511 - 3527 |
a | 14.8186 ± 0.0004 Å |
b | 6.1275 ± 0.0002 Å |
c | 17.0159 ± 0.0004 Å |
α | 90° |
β | 103.869 ± 0.003° |
γ | 90° |
Cell volume | 1500.02 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0443 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1022 |
Weighted residual factors for all reflections included in the refinement | 0.1045 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/7158525.html
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Users of the data should acknowledge the original authors of the
structural data.