Information card for entry 7225916

Structure parameters

• Formula: C21 H13 Br Cl2 N2
• Calculated formula: C21 H13 Br Cl2 N2
• SMILES: Brc1ccc(c2cc(nn2c2ccc(cc2)Cl)c2ccc(cc2)Cl)cc1
• Title of publication: Brönsted acid-mediated Annulations of 1-Cyanocyclopropane-1-carboxylates with Arylhydrazines: Efficient Strategy for Synthesis of 1,3,5-Trisubstituted Pyrazoles
• Authors of publication: Xue, Shuwen; Liu, Jiaming; Qing, Xushun; Wang, Cunde
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.1743 ± 0.0006 Å
• b: 12.4421 ± 0.0009 Å
• c: 16.598 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No