Information card for entry 7159624

Structure parameters

• Formula: C25 H35 F2 N O5
• Calculated formula: C25 H35 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)CC2)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: 7.888 ± 0.005 Å
• b: 12.342 ± 0.008 Å
• c: 23.321 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270 ± 3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0511
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No