Information card for entry 7151022

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: N(c1ccccc1)C(=O)n1c2ccccc2cc1c1ccccc1
• Title of publication: Tandem addition-cyclization reactions of 2-alkynylbenzenamines with isocyanates catalyzed by PdCl2
• Authors of publication: Ye, Shengqing; Ding, Qiuping; Wang, Zhiyong; Zhou, Haibo; Wu, Jie
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4406 - 4412
• a: 10.974 ± 0.005 Å
• b: 14.927 ± 0.006 Å
• c: 9.978 ± 0.004 Å
• α: 90°
• β: 95.267 ± 0.006°
• γ: 90°
• Cell volume: 1627.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No