Information card for entry 4031918

Structure parameters

• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• SMILES: O(C)c1ccc(C2N(c3c4ncccc4ccc3)C(=O)C2)cc1
• Title of publication: Stereoselective Synthesis of Diazabicyclic β-Lactams through Intramolecular Amination of Unactivated C(sp(3))-H Bonds of Carboxamides by Palladium Catalysis.
• Authors of publication: Zhang, Shi-Jin; Sun, Wen-Wu; Cao, Pei; Dong, Xiao-Ping; Liu, Ji-Kai; Wu, Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 956 - 968
• a: 13.6518 ± 0.0017 Å
• b: 9.812 ± 0.0012 Å
• c: 12.3174 ± 0.0015 Å
• α: 90°
• β: 112.549 ± 0.002°
• γ: 90°
• Cell volume: 1523.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No