Information card for entry 1529216

Structure parameters

• Formula: C26 H21 Cl N2 O2
• Calculated formula: C26 H21 Cl N2 O2
• SMILES: C1Cc2ccccc2[C@H]2[C@@H](C(=O)N(C(=O)c3ccccc3)N12)C(=C\Cl)\c1ccccc1
• Title of publication: Cycloaddition of cyclobutenone and azomethine imine enabled by chiral isothiourea organic catalysts
• Authors of publication: Li, Bao-Sheng; Wang, Yuhuang; Jin, Zhichao; Chi, Yonggui Robin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6008
• a: 9.5286 ± 0.0002 Å
• b: 10.2653 ± 0.0003 Å
• c: 21.7873 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2131.1 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No