Information card for entry 7157060

Structure parameters

• Formula: C26 H24 Cl2 N2 O2 S
• Calculated formula: C26 H24 Cl2 N2 O2 S
• Title of publication: Preparation of isoquinazolines via metal-free [4 + 2] cycloaddition of ynamides with nitriles.
• Authors of publication: Wu, Hao; Liu, Yu; He, Ming-Xing; Wen, Hao; Cao, Wei; Chen, Ping; Tang, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 36
• Pages of publication: 8408 - 8416
• a: 8.7442 ± 0.001 Å
• b: 11.0021 ± 0.0012 Å
• c: 14.959 ± 0.0016 Å
• α: 95.314 ± 0.001°
• β: 106.955 ± 0.001°
• γ: 109.24 ± 0.001°
• Cell volume: 1271 ± 0.2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No