Information card for entry 7101167

Structure parameters

• Formula: C10 H8 Cl2 N2 O2
• Calculated formula: C10 H8 Cl2 N2 O2
• SMILES: ClC12C(NC(=O)C=C1)C1(Cl)C2NC(=O)C=C1
• Title of publication: A new [2+2] photodimerization of 5-chloro- and 5-methyl-2-pyridone in their inclusion complexes with 1,1f-biphenyl-2,2f-dicarboxylic acid as a model for DNA damage by photodimerization of its thymine component
• Authors of publication: Fumio Toda; Shinji Toyota
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 5
• a: 13.041 ± 0.0005 Å
• b: 10.8975 ± 0.0004 Å
• c: 7.4136 ± 0.0002 Å
• α: 90°
• β: 102.994 ± 0.002°
• γ: 90°
• Cell volume: 1026.6 ± 0.06 ų
• Cell temperature: 93.2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.648
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No