Information card for entry 4035306

Structure parameters

• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• SMILES: COC(=O)c1ccccc1C(=O)c1c2ccccc2[nH]n1
• 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: 7.3093 ± 0.0015 Å
• b: 8.79 ± 0.0018 Å
• c: 10.723 ± 0.002 Å
• α: 104.2 ± 0.03°
• β: 97.61 ± 0.03°
• γ: 94.71 ± 0.03°
• Cell volume: 657.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 2.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No