Information card for entry 7061090

Structure parameters

• Formula: C28 H33 N2 O6
• Calculated formula: C28 H33 N2 O6
• SMILES: O(C(=O)C1=C(N2[C@H](C(=C1)C(=O)c1c(O)cccc1)C/C(=C/C(=O)OC=C)N[C@H]1[C@H]2CCCC1)C)CC.O(C(=O)C1=C(N2[C@@H](C(=C1)C(=O)c1c(O)cccc1)C/C(=C/C(=O)OC=C)N[C@@H]1[C@@H]2CCCC1)C)CC
• 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: 8.1765 ± 0.0012 Å
• b: 11.7233 ± 0.0018 Å
• c: 14.474 ± 0.002 Å
• α: 103.629 ± 0.002°
• β: 93.336 ± 0.002°
• γ: 100.024 ± 0.002°
• Cell volume: 1320.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No