Information card for entry 1545141

Structure parameters

• Formula: C18 H14 Br N3 O2
• Calculated formula: C18 H14 Br N3 O2
• SMILES: Brc1cc2N(C(=O)C(=N3=NC(=O)CC3)c2cc1)Cc1ccccc1
• Title of publication: Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and Abnormal [3 + 2]-Cycloaddition with Maleimide in the Presence of 1,4-Diazabicyclo[2.2.2]octane.
• Authors of publication: Wang, Xiao; Yang, Peng; Zhang, Yong; Tang, Chao-Zhe; Tian, Fang; Peng, Lin; Wang, Li-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 646 - 649
• a: 8.2891 ± 0.0011 Å
• b: 10.319 ± 0.0014 Å
• c: 10.7253 ± 0.0015 Å
• α: 62.243 ± 0.002°
• β: 79.445 ± 0.002°
• γ: 71.467 ± 0.002°
• Cell volume: 769.05 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No