Information card for entry 4102810

Structure parameters

• Formula: C52 H78 N8 O2
• Calculated formula: C52 H78 N8 O2
• SMILES: O=C(N[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1N(CCCC1)/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1)[C@@H]1N(CCCC1)C(=N\C1CCCCC1)\NC1CCCCC1
• Title of publication: Chiral Bisguanidine-Catalyzed Inverse-Electron-Demand Hetero-Diels-Alder Reaction of Chalcones with Azlactones
• Authors of publication: Shunxi Dong; Xiaohua Liu; Xiaohong Chen; Fang Mei; Yulong Zhang; Bo Gao; Lili Lin; Xiaoming Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10650 - 10651
• a: 10.7895 ± 0.0005 Å
• b: 10.7895 ± 0.0005 Å
• c: 72.85 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7344.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No