Information card for entry 1501723

Structure parameters

• Common name: meta-methyl-N-chloroacetanilide
• Formula: C9 H10 Cl N O
• Calculated formula: C9 H10 Cl N O
• SMILES: CC(=O)N(c1cc(ccc1)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: 7.705 ± 0.012 Å
• b: 7.146 ± 0.011 Å
• c: 17.57 ± 0.03 Å
• α: 90°
• β: 100.15 ± 0.02°
• γ: 90°
• Cell volume: 952 ± 3 ų
• Cell temperature: 293 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1931
• Residual factor for significantly intense reflections: 0.1477
• Weighted residual factors for significantly intense reflections: 0.3846
• Weighted residual factors for all reflections included in the refinement: 0.4593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.516
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No