Information card for entry 4032996

Structure parameters

• Formula: C9 H4 Cl3 N3 O
• Calculated formula: C9 H4 Cl3 N3 O
• SMILES: Clc1c(C(=O)n2nncc2)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: 7.4103 ± 0.0003 Å
• b: 8.3251 ± 0.0003 Å
• c: 9.0266 ± 0.0003 Å
• α: 86.17 ± 0.002°
• β: 83.778 ± 0.002°
• γ: 80.605 ± 0.003°
• Cell volume: 545.47 ± 0.04 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: 0.0689
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No