Information card for entry 7111832

Structure parameters

• Formula: C18 H22 N4 O2
• Calculated formula: C18 H22 N4 O2
• SMILES: N(c1ccc(cc1)C)(c1ncccn1)C(=O)N(C(C)(C)C)C(=O)C
• Title of publication: A copper-mediated tandem reaction through isocyanide insertion into N-H bonds: efficient access to unsymmetrical tetrasubstituted ureas
• Authors of publication: Xiaomei Huang; Shuguang Xu; Qitao Tan; Mingchun Gao; Minjie Li; Bin Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1465
• a: 10.4376 ± 0.0018 Å
• b: 8.2222 ± 0.0014 Å
• c: 20.993 ± 0.004 Å
• α: 90°
• β: 94.658 ± 0.002°
• γ: 90°
• Cell volume: 1795.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No