Information card for entry 7118825

Structure parameters

• Formula: C29 H30 N2 O4
• Calculated formula: C29 H30 N2 O4
• SMILES: O=C1N([C@@]2([C@@](Oc3c2cccc3)(c2c1cccc2)C)C(=O)NC(C)(C)C)Cc1ccc(OC)cc1.O=C1N([C@]2([C@](Oc3c2cccc3)(c2c1cccc2)C)C(=O)NC(C)(C)C)Cc1ccc(OC)cc1
• Title of publication: Ligand-controlled product selectivity in palladium-catalyzed domino post-Ugi construction of (spiro)polyheterocycles.
• Authors of publication: Li, Zhenghua; Sharma, Nandini; Sharma, Upendra K.; Jacobs, Jeroen; Van Meervelt, Luc; Van der Eycken, Erik V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5516 - 5519
• a: 15.268 ± 0.0008 Å
• b: 11.6042 ± 0.0004 Å
• c: 15.6622 ± 0.0008 Å
• α: 90°
• β: 115.596 ± 0.007°
• γ: 90°
• Cell volume: 2502.6 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No