Information card for entry 7229618

Structure parameters

• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: C(c1ccccc1CCc1c2c(cccc2)[nH]n1)O
• Title of publication: Synthesis of spiro-3H-indazoles via 1,3-dipolar cycloaddition of arynes with 6-diazocyclohex-2-en-1-one derivatives and fused-2H-indazoles by subsequent rearrangement
• Authors of publication: Cheng, Bin; Bao, Bian; Zu, Bing; Duan, Xiaoguang; Duan, Shengguo; Li, Yun; Zhai, Hongbin
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 85
• Pages of publication: 54087
• a: 14.476 ± 0.0011 Å
• b: 6.3544 ± 0.0005 Å
• c: 14.6098 ± 0.0012 Å
• α: 90°
• β: 100.497 ± 0.008°
• γ: 90°
• Cell volume: 1321.41 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.098
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No