Information card for entry 7123929

Structure parameters

• Formula: C35 H33 F N3 O3 S
• Calculated formula: C35 H33 F N3 O3 S
• Title of publication: DABCO-mediated [3 + 3] annulation of para -quinamines: access to functionalized 1,2,4-triazinone derivatives
• Authors of publication: Huang, You; Zhu, Yannan; Jin, Hongxing
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.3351 ± 0.0002 Å
• b: 28.7236 ± 0.0004 Å
• c: 10.46 ± 0.0002 Å
• α: 90°
• β: 107.87 ± 0.002°
• γ: 90°
• Cell volume: 2955.36 ± 0.1 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No