Information card for entry 7150924

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: [C@H]12N(C)CC[C@@]3(c4cc(N(=O)=O)ccc4O[C@@H]13)CCC2
• 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: 7.4315 ± 0.0016 Å
• b: 8.443 ± 0.0018 Å
• c: 21.576 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1353.8 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No