Information card for entry 4032174

Structure parameters

• Formula: C16 H10 N2 O2
• Calculated formula: C16 H10 N2 O2
• SMILES: o1c(nc2c(c1=O)cccc2)c1c2c([nH]c1)cccc2
• Title of publication: Oxidative Recyclization of 1H-Indoles for Synthesis of 2-Indolylbenzoxazinones via Cleavage of the C2-C3 Bond with AIBN under Air.
• Authors of publication: Liu, Xing-Xing; Luo, Xin-Liang; Wu, Zhao-Yang; Cui, Xin-Feng; Zhou, Xiao-Qiang; He, Yong-Qin; Huang, Guo-Sheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2107 - 2113
• a: 17.3587 ± 0.0013 Å
• b: 5.2827 ± 0.0004 Å
• c: 26.4239 ± 0.0015 Å
• α: 90°
• β: 93.815 ± 0.006°
• γ: 90°
• Cell volume: 2417.7 ± 0.3 ų
• Cell temperature: 176 ± 6 K
• Ambient diffraction temperature: 176 ± 6 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No