Crystallography Open Database

Information card for entry 1562233

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Structure parameters

Formula	C15 H17 F O3
Calculated formula	C15 H17 F O3
Title of publication	Asymmetric Hydrogenation of Exocyclic γ,δ-Unsaturated β-Ketoesters to Functionalized Chiral Allylic Alcohols via Dynamic Kinetic Resolution
Authors of publication	Bin, Huai-Yu; Cheng, Li; Wu, Xiong; Zhu, Chang-Liang; Yang, Xiao-Hui; Xie, Jian-Hua; Zhou, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2021
a	8.2258 ± 0.0001 Å
b	11.1904 ± 0.0001 Å
c	14.7228 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1355.23 ± 0.02 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0355
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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