Information card for entry 1547673

Structure parameters

• Formula: C18 H14 N3 O0.5 S
• Calculated formula: C18 H14 N3 O0.5 S
• SMILES: s1cccc1c1nc2ccccc2c(=N)n1c1ccccc1.O
• Title of publication: Synthesis of Substituted Quinazolin-4(3H)-imines From Aryldiazonium Salts, Nitriles and 2-Cyanoanilines via A Metal-Free Tandem Approach.
• Authors of publication: Ramanathan, Mani; Liu, Yi-Hung; Peng, Shie-Ming; Liu, Shiuh-Tzung
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5840 - 5843
• a: 8.2595 ± 0.0007 Å
• b: 10.2305 ± 0.0008 Å
• c: 10.237 ± 0.0006 Å
• α: 98.393 ± 0.006°
• β: 113.578 ± 0.007°
• γ: 95.939 ± 0.007°
• Cell volume: 771.71 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No