Information card for entry 1529475

Structure parameters

• Chemical name: (S,E)-1-(2,4-dinitrophenyl)-2-(2-(iodomethyl)-2-phenylcyclohexylidene)hydrazine
• Formula: C19 H19 I N4 O4
• Calculated formula: C19 H19 I N4 O4
• SMILES: IC[C@]1(/C(=N/Nc2ccc(N(=O)=O)cc2N(=O)=O)CCCC1)c1ccccc1
• Title of publication: Chiral ion-pair organocatalyst promotes highly enantioselective 3-exo iodo-cycloetherification of allyl alcohols
• Authors of publication: Shen, Zhigao; Pan, Xixian; Lai, Yisheng; Hu, Jiadong; Wan, Xiaolong; Li, Xiaoge; Zhang, Hui; Xie, Weiqing
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6986
• a: 10.31 ± 0.01 Å
• b: 7.955 ± 0.008 Å
• c: 11.875 ± 0.012 Å
• α: 90°
• β: 90.15 ± 0.02°
• γ: 90°
• Cell volume: 973.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No