Information card for entry 7150565

Structure parameters

• Formula: C27 H44 O2
• Calculated formula: C27 H44 O2
• SMILES: O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CCC1=C3CC[C@@]1(C)[C@H](C)CCC[C@@H](C)CO
• Title of publication: Synthesis and biological activity of the (25R)-cholesten-26-oic acids—ligands for the hormonal receptor DAF-12 in Caenorhabditis elegans
• Authors of publication: Martin, René; Schmidt, Arndt W.; Theumer, Gabriele; Krause, Tilo; Entchev, Eugeni V.; Kurzchalia, Teymuras V.; Knölker, Hans-Joachim
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 909 - 920
• a: 6.655 ± 0.001 Å
• b: 21.318 ± 0.0011 Å
• c: 17.247 ± 0.002 Å
• α: 90°
• β: 91.568 ± 0.011°
• γ: 90°
• Cell volume: 2445.9 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No