Information card for entry 4075428

Structure parameters

• Formula: C39 H36 N4 O2
• Calculated formula: C39 H36 N4 O2
• SMILES: O1C[C@H](N=C1c1ccccc1Nc1ccccc1c1ccccc1Nc1ccccc1C1OC[C@@H](N=1)C(C)C)c1ccccc1
• 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: 9.9081 ± 0.0015 Å
• b: 11.1339 ± 0.0017 Å
• c: 14.528 ± 0.002 Å
• α: 96.546 ± 0.002°
• β: 102.527 ± 0.002°
• γ: 90.104 ± 0.002°
• Cell volume: 1553.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.8462 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No