Information card for entry 7122518

Structure parameters

• Formula: C1.91 H2.26 N0.52 O0.52
• Calculated formula: C1.91304 H2.26087 N0.521739 O0.521739
• Title of publication: One-step construction of molecular complexity by tert-butyl nitrite (TBN)-initiated cascade α,β-sp³ C-H bond difunctionalization and C-N bond cleavage.
• Authors of publication: He, Kaixuan; Li, Pengfei; Zhang, Shuwei; Chen, Qian; Ji, Honghe; Yuan, Yu; Jia, Xiaodong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 94
• Pages of publication: 13232 - 13235
• a: 5.8179 ± 0.001 Å
• b: 11.3981 ± 0.0019 Å
• c: 17.623 ± 0.003 Å
• α: 90°
• β: 92.653 ± 0.006°
• γ: 90°
• Cell volume: 1167.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No