Information card for entry 4027675

Structure parameters

• Formula: C24 H17 N O2
• Calculated formula: C24 H17 N O2
• SMILES: c12OC(=O)N(c1c(cc1c2cccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Preparation of 3,4,5-Trisubstituted Oxazolones by Pd-Catalyzed Coupling of N-Alkynyltert-Butyloxycarbamates with Aryl Halides and Related Electrophiles
• Authors of publication: Zenghui Lu; Weijian Cui; Siyuan Xia; Yihui Bai; Fang Luo; Gangguo Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9871 - 9877
• a: 6.9736 ± 0.0002 Å
• b: 17.1873 ± 0.0006 Å
• c: 15.2945 ± 0.0005 Å
• α: 90°
• β: 97.093 ± 0.002°
• γ: 90°
• Cell volume: 1819.13 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No