Information card for entry 4029432

Structure parameters

• Formula: C25 H29 N O6
• Calculated formula: C25 H29 N O6
• SMILES: C1C[NH+](C)C[C@H]2CCC(=O)[C@H]3Oc4c(OC)cccc4[C@@]123.[O-]C(=O)[C@H](O)c1ccccc1
• Title of publication: Synthesis of Enantiopure 10-Nornaltrexones in the Search for Toll-like Receptor 4 Antagonists and Opioid Ligands.
• Authors of publication: Selfridge, Brandon R.; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5007 - 5018
• a: 6.4802 ± 0.0003 Å
• b: 13.1979 ± 0.0005 Å
• c: 25.4488 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.51 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No