Information card for entry 1502955

Structure parameters

• Formula: C32 H29 Cl N2 O2
• Calculated formula: C32 H29 Cl N2 O2
• SMILES: Clc1cc([C@H]2N3c4c([C@H](C2)NC(=O)OCc2ccccc2)cccc4CC[C@@H]3c2ccccc2)ccc1
• Title of publication: Highly enantioselective relay catalysis in the three-component reaction for direct construction of structurally complex heterocycles.
• Authors of publication: Wang, Chao; Han, Zhi-Yong; Luo, Hong-Wen; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2266 - 2269
• a: 15.1508 ± 0.0017 Å
• b: 6.0052 ± 0.0006 Å
• c: 15.6364 ± 0.0017 Å
• α: 90°
• β: 115.054 ± 0.014°
• γ: 90°
• Cell volume: 1288.8 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No