Information card for entry 7156233

Structure parameters

• Formula: C18 H11 N3 O
• Calculated formula: C18 H11 N3 O
• Title of publication: Iodine-catalyzed oxidative annulation of 3-cyanoacetylindoles with benzylamines: facile access to 5-(3-indolyl)oxazoles.
• Authors of publication: Liu, Xiaozu; Zhou, Yuxiang; Chen, Guojun; Yang, Zhongqin; Li, Qin; Liu, Peijun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3572 - 3575
• a: 11.8242 ± 0.0005 Å
• b: 5.6357 ± 0.0002 Å
• c: 20.6262 ± 0.0008 Å
• α: 90°
• β: 99.544 ± 0.004°
• γ: 90°
• Cell volume: 1355.46 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.1363
• Weighted residual factors for significantly intense reflections: 0.3392
• Weighted residual factors for all reflections included in the refinement: 0.3537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.564
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No