Information card for entry 7229028

Structure parameters

• Chemical name: 3b
• Formula: C16 H11 Cl N2 O2
• Calculated formula: C16 H11 Cl N2 O2
• SMILES: Clc1ccc(C(=O)Oc2cccc3c2nc(N)cc3)cc1
• Title of publication: Chemoselective acylation of 2-amino-8-quinolinol in the generation of C2-amides or C8-esters
• Authors of publication: Park, Yongseok; Fei, Xiang; Yuan, Yue; Lee, Sanha; Hur, Joonseong; Park, Sung Jean; Jung, Jae-Kyung; Seo, Seung-Yong
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 67
• Pages of publication: 41955
• a: 10.2425 ± 0.0002 Å
• b: 11.222 ± 0.0003 Å
• c: 13.7847 ± 0.0003 Å
• α: 112.293 ± 0.002°
• β: 92.6647 ± 0.0018°
• γ: 104.094 ± 0.002°
• Cell volume: 1404.75 ± 0.06 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No