Crystallography Open Database

Information card for entry 1513712

Preview

Coordinates	1513712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Br F2 O2
Calculated formula	C17 H13 Br F2 O2
SMILES	F[C@@H](COC(=O)c1ccc(cc1)F)/C=C/c1ccc(cc1)Br
Title of publication	Rhodium-catalyzed regioselective opening of vinyl epoxides with Et3N·3HF reagent ‒ formation of allylic fluorohydrins
Authors of publication	Zhang, Qi; Nguyen, Hien M.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	291
a	18.0913 ± 0.0018 Å
b	7.5678 ± 0.0008 Å
c	22.361 ± 0.002 Å
α	90°
β	93.183 ± 0.005°
γ	90°
Cell volume	3056.8 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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