Crystallography Open Database

Information card for entry 7128114

Preview

Coordinates	7128114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F O2
Calculated formula	C15 H13 F O2
Title of publication	Pd-Catalysed direct C(sp<sup>2</sup>)-H fluorination of aromatic ketones: concise access to anacetrapib.
Authors of publication	Wu, Qiuzi; Mao, Yang-Jie; Zhou, Kun; Wang, Shuang; Chen, Lei; Xu, Zhen-Yuan; Lou, Shao-Jie; Xu, Dan-Qian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	37
Pages of publication	4544 - 4547
a	8.206 ± 0.0008 Å
b	6.9192 ± 0.0006 Å
c	22.42 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1273 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
265843 (current)	2021-06-05	cif/ Updating files of 7128113, 7128114 Original log message: Adding full bibliography for 7128113--7128114.cif.	7128114.cif
263466	2021-03-31	cif/ Adding structures of 7128113, 7128114 via cif-deposit CGI script.	7128114.cif