Information card for entry 1512240

Structure parameters

• Formula: C12 H10 N2 O
• Calculated formula: C12 H10 N2 O
• SMILES: COc1cccn2c1c1ccccc1n2
• Title of publication: Pd-Catalyzed Tandem C-H Azidation and N-N Bond Formation of Arylpyridines: A Direct Approach to Pyrido[1,2-b]indazoles.
• Authors of publication: Zheng, Qing-Zhong; Feng, Peng; Liang, Yu-Feng; Jiao, Ning
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4262 - 4265
• a: 7.1859 ± 0.0013 Å
• b: 28.69 ± 0.005 Å
• c: 15.074 ± 0.003 Å
• α: 90°
• β: 110.274 ± 0.008°
• γ: 90°
• Cell volume: 2915.2 ± 0.9 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: 0.0615
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No