Information card for entry 1513384

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=C1N(C(c2ccccc2)C1)c1c2ncccc2ccc1
• Title of publication: Palladium-Catalyzed Unactivated C(sp(3))-H Bond Activation and Intramolecular Amination of Carboxamides: A New Approach to β-Lactams.
• Authors of publication: Sun, Wen-Wu; Cao, Pei; Mei, Ren-Qiang; Li, Yue; Ma, Yuan-Liang; Wu, Bin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 480 - 483
• a: 12.2122 ± 0.0014 Å
• b: 9.7378 ± 0.0012 Å
• c: 11.5756 ± 0.0014 Å
• α: 90°
• β: 90.414 ± 0.002°
• γ: 90°
• Cell volume: 1376.5 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1239
• 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