Information card for entry 7061088

Structure parameters

• Formula: C24 H27 Br N2 O6
• Calculated formula: C24 H27 Br N2 O6
• SMILES: Brc1cc(C(=O)C2=CC(=C(N3C2CC(=C\C(=O)OCC)\NCC3)C)C(=O)OCC)c(O)cc1
• Title of publication: A four-component domino reaction for the synthesis of novel bridgehead nitrogen-containing pyrido[1,2-d][1,4]diazepines
• Authors of publication: Wang, Rui; Zhang, Wei; Tang, Ying; Qi, Ze-Hui; Yu, Yuan-Hui; Tan, Hong-Bo; Tang, Dian-Yong; Xu, Zhi-Gang; Chen, Zhong-Zhu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 592 - 598
• a: 10.1274 ± 0.0013 Å
• b: 10.9703 ± 0.0014 Å
• c: 11.701 ± 0.0015 Å
• α: 105.831 ± 0.002°
• β: 108.602 ± 0.002°
• γ: 98.017 ± 0.002°
• Cell volume: 1148.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No