Information card for entry 4033000

Structure parameters

• Formula: C12 H9 Cl3 N2 O
• Calculated formula: C12 H9 Cl3 N2 O
• SMILES: Clc1c(C(=O)n2nc(cc2C)C)c(Cl)cc(Cl)c1
• Title of publication: Elucidation of the E-Amide Preference of N-Acyl Azoles.
• Authors of publication: Takahashi, Yuka; Ikeda, Hirotaka; Kanase, Yuki; Makino, Kosho; Tabata, Hidetsugu; Oshitari, Tetsuta; Inagaki, Satoshi; Otani, Yuko; Natsugari, Hideaki; Takahashi, Hideyo; Ohwada, Tomohiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11370 - 11382
• a: 6.79356 ± 0.00016 Å
• b: 8.7199 ± 0.0002 Å
• c: 11.4031 ± 0.0003 Å
• α: 83.3108 ± 0.0015°
• β: 77.0843 ± 0.0015°
• γ: 85.4068 ± 0.0014°
• Cell volume: 652.92 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1638
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No