Information card for entry 1553057

Structure parameters

• Formula: C20 H23 N3 O2 S
• Calculated formula: C20 H23 N3 O2 S
• SMILES: S(=O)(=O)(n1nc(cc1NC(C)(C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: NIS/CHP-mediated reaction of isocyanides with hydrazones: access to aminopyrazoles
• Authors of publication: Zhu, Tong-Hao; Wei, Tian-Qi; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 259
• a: 9.2469 ± 0.0006 Å
• b: 12.1137 ± 0.0007 Å
• c: 17.1803 ± 0.0011 Å
• α: 90°
• β: 99.893 ± 0.002°
• γ: 90°
• Cell volume: 1895.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No