Information card for entry 4075426

Structure parameters

• Formula: C36 H38 N4 O2
• Calculated formula: C36 H38 N4 O2
• SMILES: O1C(=N[C@H](C1)C(C)C)c1c(cccc1)Nc1c(c2c(cccc2)Nc2ccccc2C2=N[C@H](CO2)C(C)C)cccc1
• Title of publication: Modular Synthesis of a New Class of Bis(amino-oxazoline) Using Palladium-Catalyzed Buchwald−Hartwig Amination Methodology
• Authors of publication: Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Sore, Nicholas T.; Rath, Rakesh K.; McFarlane, William; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4341
• a: 16.5149 ± 0.0016 Å
• b: 9.3288 ± 0.0007 Å
• c: 10.5748 ± 0.001 Å
• α: 90°
• β: 109.12 ± 0.008°
• γ: 90°
• Cell volume: 1539.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No