Information card for entry 7132678

Structure parameters

• Formula: C27 H22 Cl2 N4 O
• Calculated formula: C27 H22 Cl2 N4 O
• SMILES: O1/C(=N\CCc2c[nH]c3c2ccc(c3)Cl)[C@H]2N(N=C1c1ccc(Cl)cc1)CCc1c2cccc1
• Title of publication: Chiral phosphoric acid-catalyzed enantioselective [5+1] cycloaddition reaction of <i>C</i>,<i>N</i>-cyclic azomethine imines with isocyanides.
• Authors of publication: Yu, Jiulong; Wu, Jinyu; Zhu, Yu; Xiong, Dong; Yang, Lin; Li, Jun; Zheng, Jianfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 19
• Pages of publication: 2637 - 2640
• a: 10.1692 ± 0.0002 Å
• b: 9.7507 ± 0.0002 Å
• c: 23.6934 ± 0.0005 Å
• α: 90°
• β: 101.686 ± 0.001°
• γ: 90°
• Cell volume: 2300.67 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No