Information card for entry 1506557

Structure parameters

• Formula: C24 H33 N O5
• Calculated formula: C24 H33 N O5
• SMILES: c1cc(OC)c(OC)c2c1C[C@@H]1[C@@]3(CCC4(C[C@]23CCN1CC1CC1)OCCO4)O
• Title of publication: Position of coordination of the lithium ion determines the regioselectivity of demethylations of 3,4-dimethoxymorphinans with L-selectride.
• Authors of publication: Wu, Huifang; Thatcher, Linn N.; Bernard, Denzil; Parrish, Damon A.; Deschamps, Jeffrey R.; Rice, Kenner C.; MacKerell, Jr, Alexander D; Coop, Andrew
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2531 - 2534
• a: 6.9632 ± 0.0014 Å
• b: 9.5308 ± 0.0017 Å
• c: 15.805 ± 0.003 Å
• α: 90°
• β: 91.416 ± 0.004°
• γ: 90°
• Cell volume: 1048.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No