Information card for entry 4031917

Structure parameters

• Formula: C10 H10 N2 O
• Calculated formula: C10 H10 N2 O
• SMILES: O=C1N[C@@H]2c3ccccc3CN[C@H]12
• 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: 6.6165 ± 0.0001 Å
• b: 8.5077 ± 0.0002 Å
• c: 15.0826 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 849.02 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No