Information card for entry 7155460

Structure parameters

• Formula: C21 H13 N3 O2
• Calculated formula: C21 H13 N3 O2
• SMILES: O=C1N2N(c3ccccc3)c3c(C(=O)C2=Nc2c1cccc2)cccc3
• Title of publication: An I2-mediated cascade reaction of 2'-bromoacetophenones with benzohydrazides/benzamides leading to quinazolino[3,2-b]cinnoline or tryptanthrin derivatives.
• Authors of publication: Guo, Shenghai; Zhai, Jianhui; Fan, Xuesen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1521 - 1529
• a: 7.617 ± 0.012 Å
• b: 10.617 ± 0.017 Å
• c: 11.452 ± 0.018 Å
• α: 64.336 ± 0.015°
• β: 72.042 ± 0.017°
• γ: 88.506 ± 0.018°
• Cell volume: 788 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No