Information card for entry 7151596

Structure parameters

• Formula: C15 H20 Br N O2
• Calculated formula: C15 H19 Br N O2
• SMILES: [Br-].[C@H]12[NH+](C)CC[C@@]3(c4cc(O)ccc4O[C@@H]13)CCC2.[Br-].[C@@H]12[NH+](C)CC[C@]3(c4cc(O)ccc4O[C@H]13)CCC2
• Title of publication: Synthesis of rac-(1R,4aR,9aR)-2-methyl-1,3,4,9a-tetrahydro-2H-1,4a-propanobenzofuro[2,3-c]pyridin-6-ol. An unusual double rearrangement leading to the ortho- and para-f oxide-bridged phenylmorphan isomers.
• Authors of publication: Kodato, Shinichi; Linders, Joannes T. M.; Gu, Xiao-Hui; Yamada, Koichiro; Flippen-Anderson, Judith L; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 330 - 336
• a: 10.841 ± 0.002 Å
• b: 11.998 ± 0.003 Å
• c: 12.157 ± 0.003 Å
• α: 103.14 ± 0.02°
• β: 97.91 ± 0.02°
• γ: 103.65 ± 0.02°
• Cell volume: 1465.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No