Information card for entry 7213429

Structure parameters

• Formula: C22 H22 Cl2 N4 O
• Calculated formula: C22 H22 Cl2 N4 O
• SMILES: Clc1ccc(c(C(c2c(ccc(Cl)c2)N(C)C=O)Nc2ncccc2)c1)N(C)C
• Title of publication: Unexpected products from the formylation of N,N-dimethylanilines with 2-formamidopyridine in POCl3
• Authors of publication: Cheng, Ying; Jiao, Peng; Williams, David J.; Cohn, Otto-Meth
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 44
• a: 9.667 ± 0.003 Å
• b: 14.06 ± 0.002 Å
• c: 17.366 ± 0.003 Å
• α: 90°
• β: 105.9 ± 0.02°
• γ: 90°
• Cell volume: 2270 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections: 0.1738
• Weighted residual factors for significantly intense reflections: 0.1508
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No