Information card for entry 4029997

Structure parameters

• Formula: C19 H18 Cl2 N2 O2
• Calculated formula: C19 H18 Cl2 N2 O2
• SMILES: Clc1c(Cl)ccc([C@@H]2N3N([C@](C2)(C)c2ccccc2O)C(=O)CC3)c1
• Title of publication: Organocatalytic asymmetric inverse-electron-demand 1,3-dipolar cycloaddition of n,n'-cyclic azomethine imines.
• Authors of publication: Zhu, Ren-Yi; Wang, Cong-Shuai; Zheng, Jian; Shi, Feng; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9305 - 9312
• a: 8.1739 ± 0.0005 Å
• b: 11.6246 ± 0.0007 Å
• c: 22.2901 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No