Information card for entry 7159618

Structure parameters

• Formula: C25 H33 F2 N O5
• Calculated formula: C25 H33 F2 N O5
• SMILES: FC(F)[C@](O)([C@@H]1[C@@]2(OC)[C@@H]3Oc4c(OC)ccc5C[C@H]6N(CC[C@@]3(c45)[C@@]6(C1)C=C2)C)C.OC
• Title of publication: C(21)-Di- and monofluorinated scaffold for thevinol/orvinol-based opioid receptor ligands.
• Authors of publication: Zelentsova, Maria V.; Sandulenko, Irina V.; Ambartsumyan, Asmik A.; Danshina, Anastasia A.; Moiseev, Sergey K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 45
• Pages of publication: 9091 - 9100
• a: 7.7954 ± 0.0002 Å
• b: 12.3806 ± 0.0002 Å
• c: 23.4227 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2260.57 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No