Information card for entry 4035311

Structure parameters

• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: OC1(n2nc3ccccc3c2/C(=N\OC)c2c1cccc2)C
• Title of publication: Acid-Promoted Bicyclization of Diaryl Alkynes: Synthesis of 2 H-Indazoles with in Situ Generated Diazonium Salt as Nitrogen Source.
• Authors of publication: Zhang, Cheng; Chang, Sailan; Dong, Shanliang; Qiu, Lihua; Xu, Xinfang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9125 - 9136
• a: 8.8381 ± 0.0008 Å
• b: 10.2546 ± 0.0011 Å
• c: 16.1701 ± 0.0019 Å
• α: 90°
• β: 99.358 ± 0.01°
• γ: 90°
• Cell volume: 1446 ± 0.3 ų
• Cell temperature: 294.71 ± 0.1 K
• Ambient diffraction temperature: 294.71 ± 0.1 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: 0.1139
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No