Information card for entry 7242816

Structure parameters

• Formula: C23 H21 Br N2 O2 S
• Calculated formula: C23 H21 Br N2 O2 S
• SMILES: c1(ccc(cc1)C1CC(C)(c2ccccc2)N(N=1)S(=O)(=O)c1ccc(cc1)C)Br
• Title of publication: Brønsted acid-promoted hydroamination of unsaturated hydrazones: access to biologically important 5-arylpyrazolines
• Authors of publication: He, Han; Xu, Ning; Zhang, Honglin; Chen, Bin; Hu, Zhengnan; Guo, Kang; Chun, Jianlin; Cao, Shujun; Zhu, Yingguang
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 28
• Pages of publication: 17340 - 17345
• a: 12.3545 ± 0.0004 Å
• b: 11.999 ± 0.0004 Å
• c: 14.3274 ± 0.0006 Å
• α: 90°
• β: 94.051 ± 0.001°
• γ: 90°
• Cell volume: 2118.61 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No