Information card for entry 7229030

Structure parameters

• Chemical name: 4b
• Formula: C16 H11 Cl N2 O2
• Calculated formula: C16 H11 Cl N2 O2
• SMILES: Clc1ccc(cc1)C(=O)Nc1nc2c(O)cccc2cc1
• 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: 23.1622 ± 0.0003 Å
• b: 3.828 ± 0.0001 Å
• c: 31.4881 ± 0.0003 Å
• α: 90°
• β: 99.68 ± 0.001°
• γ: 90°
• Cell volume: 2752.14 ± 0.08 ų
• Cell temperature: 293.3 ± 0.3 K
• Ambient diffraction temperature: 293.3 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No