Crystallography Open Database

Information card for entry 7128113

Preview

Coordinates	7128113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 F N O3
Calculated formula	C13 H8 F N O3
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	4.1258 ± 0.0002 Å
b	22.7811 ± 0.0008 Å
c	11.805 ± 0.0007 Å
α	90°
β	93.599 ± 0.001°
γ	90°
Cell volume	1107.37 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7128113.cif
263466	2021-03-31	cif/ Adding structures of 7128113, 7128114 via cif-deposit CGI script.	7128113.cif