Crystallography Open Database

Information card for entry 7129887

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Coordinates	7129887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl O2
Calculated formula	C17 H17 Cl O2
Title of publication	RuPHOX-Ru Catalyzed Asymmetric Hydrogenation of α-Substituted Tetralones via a Dynamic Kinetic Resolution
Authors of publication	Li, Jingjing; Ye, Jianxun; Zhou, Jiayu; Li, Jing; Liu, Delong; Zhang, Wanbin
Journal of publication	Chemical Communications
Year of publication	2022
a	12.7413 ± 0.0004 Å
b	12.7413 ± 0.0004 Å
c	37.1305 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6027.8 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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