Information card for entry 1554822

Structure parameters

• Formula: C16 H10 N2 O
• Calculated formula: C16 H10 N2 O
• SMILES: o1c2ccccc2nc1c1nc2c(cc1)cccc2
• Title of publication: Base-promoted cross-dehydrogenative coupling of quinoline N-oxides with 1,3-azoles.
• Authors of publication: Chen, Xiaopei; Cui, Xiuling; Yang, Fangfang; Wu, Yangjie
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1445 - 1448
• a: 6.4176 ± 0.0003 Å
• b: 20.0965 ± 0.001 Å
• c: 9.335 ± 0.0005 Å
• α: 90°
• β: 98.274 ± 0.005°
• γ: 90°
• Cell volume: 1191.42 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No