Crystallography Open Database

Information card for entry 7119249

7119248 << 7119249 >> 7119250

Preview

Coordinates	7119249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 F0.25 N O
Calculated formula	C9 H7 F2 N O
SMILES	FC1(F)c2cc(ccc2NC1=O)C
Title of publication	Copper/B2pin2-catalyzed C-H difluoroacetylation-cycloamidation of anilines leading to the formation of 3,3-difluoro-2-oxindoles.
Authors of publication	Ke, Miaolin; Song, Qiuling
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	14
Pages of publication	2222 - 2225
a	8.4538 ± 0.0008 Å
b	9.4567 ± 0.0007 Å
c	10.8021 ± 0.0008 Å
α	89.874 ± 0.006°
β	74.59 ± 0.008°
γ	81.932 ± 0.007°
Cell volume	823.73 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
193694 (current)	2017-03-05	cif/ Updating files of 7119248, 7119249, 7119250 Original log message: Adding full bibliography for 7119248--7119250.cif.	7119249.cif
189744	2017-01-01	cif/ Adding structures of 7119248, 7119249, 7119250 via cif-deposit CGI script.	7119249.cif