Information card for entry 7150677

Structure parameters

• Formula: C27 H47 Br O
• Calculated formula: C27 H47 Br O
• SMILES: C1C[C@H](O)[C@@H](Br)[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C
• Title of publication: 4α-Bromo-5α-cholestan-3β-ol and nor-5α-cholestan-3β-ol derivatives—stereoselective synthesis and hormonal activity in Caenorhabditis elegans
• Authors of publication: Martin, René; Saini, Ratni; Bauer, Ingmar; Gruner, Margit; Kataeva, Olga; Zagoriy, Vyacheslav; Entchev, Eugeni V.; Kurzchalia, Teymuras V.; Knölker, Hans-Joachim
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2303 - 2309
• a: 11.802 ± 0.001 Å
• b: 7.528 ± 0.001 Å
• c: 15.271 ± 0.002 Å
• α: 90°
• β: 110.66 ± 0.01°
• γ: 90°
• Cell volume: 1269.5 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No