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Information card for entry 1502672
Preview
Coordinates | 1502672.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C33 H52 O3 |
---|---|
Calculated formula | C33 H52 O3 |
SMILES | [C@]1(CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)(CC=C)O |
Title of publication | Structure-activity relationship study of betulinic acid, a novel and selective TGR5 agonist, and its synthetic derivatives: potential impact in diabetes. |
Authors of publication | Genet, Cédric; Strehle, Axelle; Schmidt, Céline; Boudjelal, Geoffrey; Lobstein, Annelise; Schoonjans, Kristina; Souchet, Michel; Auwerx, Johan; Saladin, Régis; Wagner, Alain |
Journal of publication | Journal of medicinal chemistry |
Year of publication | 2010 |
Journal volume | 53 |
Journal issue | 1 |
Pages of publication | 178 - 190 |
a | 7.2672 ± 0.0002 Å |
b | 11.8653 ± 0.0003 Å |
c | 33.6544 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2901.94 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.0698 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1286 |
Weighted residual factors for all reflections included in the refinement | 0.1463 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
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/1502672.html
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