Information card for entry 7150927

Structure parameters

• Formula: C22 H26 Br N O2
• Calculated formula: C22 H26 Br N O2
• SMILES: [Br-].[C@@H]12[NH+](CC[C@]3(c4cccc(O)c4O[C@H]13)CCC2)CCc1ccccc1
• Title of publication: Synthesis and pharmacological effects of the enantiomers of the N-phenethyl analogues of the ortho and para e- and f-oxide-bridged phenylmorphans
• Authors of publication: Zezula, Josef; Singer, Lisa; Przybył, Anna K.; Hashimoto, Akihiro; Dersch, Christina M.; Rothman, Richard B.; Deschamps, Jeffrey; Lee, Yong Sok; Jacobson, Arthur E.; Rice, Kenner C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2868 - 2883
• a: 7.5366 ± 0.0002 Å
• b: 11.9922 ± 0.0004 Å
• c: 21.9804 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1986.6 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No