Crystallography Open Database

Information card for entry 7127143

Preview

Coordinates	7127143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br F3 O2
Calculated formula	C14 H12 Br F3 O2
SMILES	Brc1ccc(cc1)C(=O)C[C@@H]1OC(=CCC1)C(F)(F)F
Title of publication	Desymmetrization of gem-diols via water-assisted organocatalytic enantio- and diastereoselective cycloetherification.
Authors of publication	Murata, Ryuichi; Matsumoto, Akira; Asano, Keisuke; Matsubara, Seijiro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	82
Pages of publication	12335 - 12338
a	6.382 ± 0.005 Å
b	14.0024 ± 0.001 Å
c	15.777 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1409.9 ± 1.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260723 (current)	2021-01-07	cif/ Updating files of 7127142, 7127143 Original log message: Adding full bibliography for 7127142--7127143.cif.	7127143.cif
255767	2020-09-01	cif/ Adding structures of 7127142, 7127143 via cif-deposit CGI script.	7127143.cif