Information card for entry 1501729

Structure parameters

• Common name: p,N-dichloro-3?-methylacetanilide
• Chemical name: N-chloro-N-(4-chloro-3-methylphenyl)acetamide
• Formula: C9 H9 Cl2 N O
• Calculated formula: C9 H9 Cl2 N O
• SMILES: ClN(c1cc(c(Cl)cc1)C)C(=O)C
• 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: 7.034 ± 0.015 Å
• b: 7.673 ± 0.015 Å
• c: 10.57 ± 0.03 Å
• α: 83.42 ± 0.03°
• β: 70.6 ± 0.03°
• γ: 82.082 ± 0.018°
• Cell volume: 532 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1601
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.3453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No