Crystallography Open Database

Information card for entry 7244581

Preview

Coordinates	7244581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O3
Calculated formula	C15 H12 O3
SMILES	O=C(c1ccccc1)COC(=O)c1ccccc1
Title of publication	Electrocatalytic synthesis of α,α-gem-dihalide ketones from α-mono-halide ketones and unexpected dimer condensation
Authors of publication	Zhou, Bei; He, Yu-Juan; Tao, Yun-Feng; Liu, Lan-Xiang; Hu, Min; Chang, Zu-Hui; Lei, Hong; Lin, Jun; Lin, Tong; Du, Guan-Ben
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	7
Pages of publication	2859 - 2870
a	8.9535 ± 0.0003 Å
b	14.0575 ± 0.0005 Å
c	9.4542 ± 0.0003 Å
α	90°
β	90.799 ± 0.002°
γ	90°
Cell volume	1189.83 ± 0.07 Å³
Cell temperature	149.44 K
Ambient diffraction temperature	149.44 K
Number of distinct elements	3
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	0.0826
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274999 (current)	2022-05-05	cif/ Updating files of 7244581 Original log message: Adding full bibliography for 7244581.cif.	7244581.cif
273579	2022-03-10	cif/ Adding structures of 7244581 via cif-deposit CGI script.	7244581.cif