Information card for entry 4031919

Structure parameters

• Formula: C18 H13 F N2 O
• Calculated formula: C18 H13 F N2 O
• SMILES: O=C1N(C(c2cc(ccc2)F)C1)c1c2c(cccn2)ccc1
• 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: 7.8685 ± 0.0007 Å
• b: 16.8026 ± 0.0014 Å
• c: 10.9944 ± 0.0009 Å
• α: 90°
• β: 106.843 ± 0.001°
• γ: 90°
• Cell volume: 1391.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No