Information card for entry 7132427

Structure parameters

• Formula: C33 H36 Br N3 O4 S
• Calculated formula: C33 H36 Br N3 O4 S
• SMILES: Brc1ccc(Sc2c3NC4=C(c5c(n3nc2C)c(C2=C(O)CC(CC2=O)(C)C)ccc5)C(=O)CC(C4)(C)C)cc1.OC
• Title of publication: Rh(III)-catalyzed selective mono- and dual-functionalization/cyclization of 1-aryl-5-aminopyrazoles with iodonium ylides.
• Authors of publication: Chen, Longkun; Zhang, Mingshuai; Liu, Meichen; Liu, Zhuoyuan; Qiu, Yuetong; Zhang, Zhilai; Yu, Fuchao; Huang, Jiuzhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 432 - 435
• a: 9.915 ± 0.003 Å
• b: 13.033 ± 0.004 Å
• c: 14.176 ± 0.004 Å
• α: 113.225 ± 0.005°
• β: 97.316 ± 0.005°
• γ: 101.109 ± 0.006°
• Cell volume: 1609.3 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No