Information card for entry 7155424

Structure parameters

• Formula: C20 H13 N3 O
• Calculated formula: C20 H13 N3 O
• SMILES: O=C1N2N(c3c(C2=Nc2ccccc12)cccc3)c1ccccc1
• Title of publication: Copper-catalyzed C-O bond cleavage and cyclization: synthesis of indazolo[3,2-b]quinazolinones.
• Authors of publication: Qiao, Rui; Ye, Leping; Hu, Kun; Yu, Shuling; Yang, Weiguang; Liu, Miaochang; Chen, Jiuxi; Ding, Jinchang; Wu, Huayue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2168 - 2173
• a: 10.5528 ± 0.001 Å
• b: 18.834 ± 0.0017 Å
• c: 8.051 ± 0.0008 Å
• α: 90°
• β: 110.027 ± 0.002°
• γ: 90°
• Cell volume: 1503.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No