Information card for entry 4035308

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: O=C1c2c(C(O)(n3nc4c(c13)cccc4)Cc1ccccc1)cccc2
• 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: 14.5199 ± 0.0016 Å
• b: 8.9603 ± 0.0009 Å
• c: 26.373 ± 0.002 Å
• α: 90°
• β: 95.697 ± 0.01°
• γ: 90°
• Cell volume: 3414.2 ± 0.6 ų
• Cell temperature: 294.99 ± 0.1 K
• Ambient diffraction temperature: 294.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No