Information card for entry 1551250

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: o1c2c(nc1C(=O)NCc1ccc(OC)cc1)cccc2
• Title of publication: S8-Catalyzed Triple Cleavage of Bromodifluoro Compounds for the Assembly of N-containing Heterocycles
• Authors of publication: Deng, Shuilin; Chen, Haohua; Ma, Xingxing; Zhou, Yao; Yang, Kai; Lan, Yu; Song, Qiuling
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.3315 ± 0.0008 Å
• b: 6.8983 ± 0.0009 Å
• c: 16.78 ± 0.002 Å
• α: 97.492 ± 0.01°
• β: 98.979 ± 0.01°
• γ: 100.301 ± 0.011°
• Cell volume: 702.73 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9286
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No