Information card for entry 7151597

Structure parameters

• Formula: C17 H27 Cl2 N O3
• Calculated formula: C17 H27 Cl2 N O3
• SMILES: Cl[C@@H]1CCC[C@]2(CC[NH+]([C@@H]12)C)c1c(ccc(c1)OC)OC.[Cl-].O
• 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: 6.521 ± 0.001 Å
• b: 8.187 ± 0.001 Å
• c: 17.336 ± 0.002 Å
• α: 90°
• β: 92.72 ± 0.01°
• γ: 90°
• Cell volume: 924.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No