Information card for entry 7151598

Structure parameters

• Formula: C15 H20 Cl N O2
• Calculated formula: C15 H20 Cl N O2
• SMILES: [Cl-].c12cccc(O)c1O[C@H]1[C@]32CC[NH+](C)[C@H]1CCC3
• 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: 7.2507 ± 0.0011 Å
• b: 12.939 ± 0.002 Å
• c: 15.788 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1481.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No