Information card for entry 7127060

Structure parameters

• Formula: C26 H23 N3
• Calculated formula: C26 H23 N3
• SMILES: n12c(nc3c1cccc3)N1c3c(cccc3C2(c2ccccc2)C=C(C)C)CC1
• 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: 9.038 ± 0.0001 Å
• b: 10.7196 ± 0.0001 Å
• c: 10.8654 ± 0.0001 Å
• α: 97.184 ± 0.001°
• β: 94.287 ± 0.001°
• γ: 111.2 ± 0.001°
• Cell volume: 965.509 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No