Information card for entry 1544262

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O1c2c3n(nc(c3ccc2)c2occc2)CC1
• Title of publication: Rh(iii)-catalyzed double C‒H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis
• Authors of publication: Xu, Pan; Wang, Guoqiang; Wu, Zhongkai; li, Shuhua; Zhu, Chengjian
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1303
• a: 5.2167 ± 0.0007 Å
• b: 10.4562 ± 0.0012 Å
• c: 18.815 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1026.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No