Information card for entry 1555464

Structure parameters

• Formula: C19 H17 Cl N2 O1.425
• Calculated formula: C19 H17 Cl N2 O1.42655
• SMILES: c1(cc(c2cc(Cl)ccc2)c2ccccc2c1)NC(=O)N(C)C.O
• Title of publication: Aromaticity-Dependent Regioselectivity in Pd(II)-Catalyzed C-H Direct Arylation of Aryl Ureas.
• Authors of publication: Jiang, Pingping; Li, Feng; Xu, Yongbao; Liu, Qingwen; Wang, Jing; Ding, Hong; Yu, Renfu; Wang, Qifeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5918 - 5921
• a: 13.0804 ± 0.0014 Å
• b: 18.104 ± 0.002 Å
• c: 15.8995 ± 0.0017 Å
• α: 90°
• β: 102.512 ± 0.003°
• γ: 90°
• Cell volume: 3675.7 ± 0.7 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: 0.2165
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2799
• Weighted residual factors for all reflections included in the refinement: 0.329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No