Crystallography Open Database

Information card for entry 1566955

Preview

Coordinates	1566955.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	((2R,4S)-4-(4-bromophenyl)-2-(3,5-dinitrophenyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl)methanol
Formula	C17 H12 Br F3 N2 O7
Calculated formula	C17 H12 Br F3 N2 O7
SMILES	Brc1ccc([C@@]2(O[C@](OC2)(C(F)(F)F)c2cc(N(=O)=O)cc(N(=O)=O)c2)CO)cc1
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	10.9727 ± 0.0005 Å
b	11.795 ± 0.0004 Å
c	14.1878 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1836.23 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0425
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275346 (current)	2022-05-12	cif/ Adding structures of 1566954, 1566955, 1566956 via cif-deposit CGI script.	1566955.cif