Information card for entry 4032997

Structure parameters

• Formula: C9 H4 Cl3 N3 O
• Calculated formula: C9 H4 Cl3 N3 O
• SMILES: Clc1c(C(=O)n2ncnc2)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: 41.9318 ± 0.0018 Å
• b: 10.6612 ± 0.0005 Å
• c: 9.9175 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4433.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No