Information card for entry 4515677

Structure parameters

• Formula: C33 H41 N3 O3
• Calculated formula: C33 H41 N3 O3
• SMILES: n12c(=O)cc(c(c1c1c(C2C(=O)NC(C)(C)CC(C)(C)C)cccc1)Cc1ccc(cc1)OC)CC.CC#N
• Title of publication: Cationic Gold(I)-Catalyzed Cascade Bicyclizations for Divergent Synthesis of (Spiro)polyheterocycles
• Authors of publication: Li, Zhenghua; Song, Liangliang; Van Meervelt, Luc; Tian, Guilong; Van der Eycken, Erik V.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6388
• a: 11.5304 ± 0.0003 Å
• b: 11.8994 ± 0.0003 Å
• c: 12.6132 ± 0.0004 Å
• α: 107.862 ± 0.003°
• β: 96.62 ± 0.002°
• γ: 114.133 ± 0.003°
• Cell volume: 1444.35 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No