Information card for entry 7127061

Structure parameters

• Formula: C26 H23 N3
• Calculated formula: C26 H23 N3
• SMILES: n12c3c(nc1N1c4c(C(c5ccccc5)C2=C(C)C)cccc4CC1)cccc3
• Title of publication: Ru(II)-Catalyzed and acidity-controlled tunable [5+1]/[5+2] annulation for building ring-fused quinazolines and 1,3-benzodiazepines.
• Authors of publication: Yang, Yurong; Zhang, Kaixin; Yang, Jian; Zhu, Guoxun; Chen, Weijie; Zhang, Chao; Zhou, Zhi; Yi, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 76
• Pages of publication: 11315 - 11318
• a: 14.8745 ± 0.0004 Å
• b: 9.2268 ± 0.0002 Å
• c: 14.352 ± 0.0003 Å
• α: 90°
• β: 101.721 ± 0.002°
• γ: 90°
• Cell volume: 1928.65 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No