Information card for entry 1501728

Structure parameters

• Common name: N-chloro-2,4,6-tris(tert-butyl)acetanilide
• Chemical name: N-chloro-N-(2,4,6-tris-(tert-butyl)phenylacetamide
• Formula: C20 H32 Cl N O
• Calculated formula: C20 H32 Cl N O
• SMILES: CC(=O)N(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Cl
• Title of publication: Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.
• Authors of publication: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 26
• Pages of publication: 7834 - 7848
• a: 6.1089 ± 0.0007 Å
• b: 9.7134 ± 0.0011 Å
• c: 34.042 ± 0.004 Å
• α: 90°
• β: 91.716 ± 0.002°
• γ: 90°
• Cell volume: 2019.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No