Information card for entry 7120520

Structure parameters

• Chemical name: butyl (aR)-3,6-dihydroxy-2-(2-hydroxynaphthalen-1-yl)benzoate
• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: Oc1c(c2c(cccc2)cc1)c1c(c(O)ccc1O)C(=O)OCCCC
• Title of publication: Chiral Cobalt(II) Complex Catalyzed Friedel-Crafts-Aromatization for Synthesis of Axially Chiral Biaryldiols
• Authors of publication: Xu, Chaoran; Zheng, Haifeng; Hu, Bowen; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.0345 ± 0.0002 Å
• b: 12.6015 ± 0.0004 Å
• c: 9.2114 ± 0.0003 Å
• α: 90°
• β: 107.576 ± 0.003°
• γ: 90°
• Cell volume: 889.09 ± 0.05 ų
• Cell temperature: 290.64 ± 0.1 K
• Ambient diffraction temperature: 290.64 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No