Information card for entry 1506949

Structure parameters

• Formula: C31 H42 N2 O4
• Calculated formula: C31 H42 N2 O4
• SMILES: O1C(=N[C@H](C1)c1c(ccc(c1)C(C)(C)C)OC)C(C)(C)C1=N[C@H](CO1)c1c(ccc(c1)C(C)(C)C)OC
• Title of publication: A new class of substituted aryl bis(oxazoline) ligands for highly enantioselective copper-catalyzed asymmetric aldol addition of dienolsilane to pyruvate and glyoxylate esters.
• Authors of publication: Le, Julie Cong-Dung; Pagenkopf, Brian L.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4097 - 4099
• a: 10.2344 ± 0.0002 Å
• b: 9.9456 ± 0.0003 Å
• c: 15.2225 ± 0.0004 Å
• α: 90°
• β: 109.187 ± 0.002°
• γ: 90°
• Cell volume: 1463.39 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No