Crystallography Open Database

Information card for entry 7157529

Preview

Coordinates	7157529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 F3 O2
Calculated formula	C17 H17 F3 O2
Title of publication	Syntheses of α-CF<sub>3</sub>-α-quaternary ketones via p-quinone methides and their derivatization to compounds with successively congested stereogenic centers.
Authors of publication	Terashima, Kyu; Kawasaki-Takasuka, Tomoko; Agou, Tomohiro; Kubota, Toshio; Yamazaki, Takashi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	24
Pages of publication	4638 - 4644
a	24.336 ± 0.0011 Å
b	7.1684 ± 0.0003 Å
c	16.7513 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2922.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
253969 (current)	2020-07-06	cif/ Updating files of 7157528, 7157529, 7157530, 7157531 Original log message: Adding full bibliography for 7157528--7157531.cif.	7157529.cif
252640	2020-06-04	cif/ Adding structures of 7157528, 7157529, 7157530, 7157531 via cif-deposit CGI script.	7157529.cif