Information card for entry 1547135

Structure parameters

• Formula: C30 H40 K N3 O7
• Calculated formula: C30 H40 K N3 O7
• SMILES: [K]12345([O]6CC[O]3CC[O]2CC[O]1CC[O]5CC[O]4CC6)Oc1c2c3c(cc1)cccc3C(C=C2NC)CC#N.N#CC
• Title of publication: New Face of Phenalenyl Based Radical in Transition Metal Free C-H Arylation of Heteroarenes at Room Temperature: Trapping the Radical Initiator via C-C σ Bond Formation
• Authors of publication: Mandal, Swadhin K.; Ahmed, Jasimuddin; P, Sreejyothi; Vijaykumar, Gonela; Jose, Anex; Raj, Manthan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.0598 ± 0.0007 Å
• b: 16.2046 ± 0.001 Å
• c: 17.0517 ± 0.001 Å
• α: 71.592 ± 0.005°
• β: 86.228 ± 0.005°
• γ: 78.678 ± 0.005°
• Cell volume: 3100.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1451
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No