Crystallography Open Database

Information card for entry 1571812

Preview

Coordinates	1571812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 F5 O
Calculated formula	C12 H9 F5 O
SMILES	Fc1c(F)c(F)c(/C=C/2CCC[C@H]2O)c(F)c1F
Title of publication	Mild ketyl radical generation and coupling with alkynes enabled by Cr catalysis: stereoselective access to <i>E</i>-exocyclic allyl alcohols.
Authors of publication	Luo, Zheng; Zhang, Xiaoyu; Li, Zaiyang; Luo, Meiming; Zeng, Xiaoming
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	29
Pages of publication	11428 - 11434
a	4.915 ± 0.003 Å
b	11.218 ± 0.007 Å
c	20.402 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	1124.9 ± 1.2 Å³
Cell temperature	285 ± 2 K
Ambient diffraction temperature	285 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	0.1124
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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