Information card for entry 7159777

Structure parameters

• Formula: C17 H11 Cl2 N3 O
• Calculated formula: C17 H11 Cl2 N3 O
• SMILES: ClC(Cl)=C1N2C(C3N(C=C2C)C(=O)c2c(N=3)cccc2)=CC=C1
• Title of publication: Synthesis of 4-(trichloromethyl)pyrido[2′,1′:3,4]pyrazino[2,1-b]quinazolinones through a cyclized dearomatization and trichloromethylation cascade strategy
• Authors of publication: Zhang, Xu; Wei, Meng-Yan; Su, Jun-Cheng; Liang, Cui; Pan, Cheng-Xue; Su, Gui-Fa; Mo, Dong-Liang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 1386 - 1390
• a: 14.9897 ± 0.0004 Å
• b: 4.8849 ± 0.0001 Å
• c: 21.3648 ± 0.0005 Å
• α: 90°
• β: 107.901 ± 0.003°
• γ: 90°
• Cell volume: 1488.66 ± 0.07 ų
• Cell temperature: 297.69 ± 0.1 K
• Ambient diffraction temperature: 297.69 ± 0.1 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: 0.0464
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No