Information card for entry 7155212

Structure parameters

• Formula: C16 H15 Cl N4 O
• Calculated formula: C16 H15 Cl N4 O
• SMILES: [C@@]1(C(=O)N(CC1)Cc1cccc2ccccc12)(CN=N#N)Cl
• Title of publication: Copper-catalyzed intermolecular chloroazidation of α,β-unsaturated amides.
• Authors of publication: Chen, Long; Xing, Haotian; Zhang, Huaibin; Jiang, Zhong-Xing; Yang, Zhigang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 7463 - 7467
• a: 8.0275 ± 0.0014 Å
• b: 11.093 ± 0.002 Å
• c: 17.321 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No