Information card for entry 7155816

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: c1(c2ccccc2)nc2c(c(=O)n1Cc1ccccc1)cccc2
• Title of publication: Synthesis of Cu-catalysed quinazolinones using a Csp3–H functionalisation/cyclisation strategy
• Authors of publication: Gholap, Aniket V. A.; Maity, Soham; Schulzke, Carola; Maiti, Debabrata; Kapdi, Anant R.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.933 ± 0.002 Å
• b: 29.454 ± 0.006 Å
• c: 11.47 ± 0.002 Å
• α: 90°
• β: 112.4 ± 0.03°
• γ: 90°
• Cell volume: 3102.5 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No