Crystallography Open Database

Information card for entry 1566954

Preview

Coordinates	1566954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 F3 N2 O6
Calculated formula	C8 H5 F3 N2 O6
Title of publication	Dynamic kinetic resolution of transient hemiketals: a strategy for the desymmetrisation of prochiral oxetanols
Authors of publication	Sandvoß, Alexander; Maag, Henning; Daniliuc, Constantin G.; Schollmeyer, Dieter; Wahl, Johannes M.
Journal of publication	Chemical Science
Year of publication	2022
a	6.1503 ± 0.0001 Å
b	12.5829 ± 0.0003 Å
c	13.1818 ± 0.0003 Å
α	90°
β	93.683 ± 0.001°
γ	90°
Cell volume	1018.01 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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