Information card for entry 7158694

Structure parameters

• Formula: C31 H34 N3 O4 S
• Calculated formula: C31 H34 N3 O4 S
• Title of publication: Pd-Catalyzed [4 + 2] cycloaddition of methylene cyclic carbamates with dihydropyrazolone-derived alkenes: synthesis of spiropyrazolones.
• Authors of publication: Mao, Biming; Xu, Jiaqing; Shi, Wangyu; Wang, Wei; Wu, Yongjun; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 20
• Pages of publication: 4086 - 4090
• a: 9.928 ± 0.002 Å
• b: 11.674 ± 0.002 Å
• c: 12.353 ± 0.003 Å
• α: 81.04 ± 0.03°
• β: 82.19 ± 0.03°
• γ: 78.4 ± 0.03°
• Cell volume: 1377.2 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 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: 0.0635
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No