Crystallography Open Database

Information card for entry 7119748

7119747 << 7119748 >> 7119749

Preview

Coordinates	7119748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 F3 N O
Calculated formula	C13 H12 F3 N O
SMILES	C(Cc1cccc2c1c(C(=O)C)cn2C)(F)(F)F
Title of publication	Palladium-catalyzed regioselective C-H fluoroalkylation of indoles at the C4-position.
Authors of publication	Borah, Arun Jyoti; Shi, Zhuangzhi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	28
Pages of publication	3945
a	7.8148 ± 0.0008 Å
b	10.2559 ± 0.0011 Å
c	14.9546 ± 0.0015 Å
α	90°
β	101.525 ± 0.003°
γ	90°
Cell volume	1174.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0499
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
194921 (current)	2017-04-05	cif/ Updating files of 7119748 Original log message: Adding full bibliography for 7119748.cif.	7119748.cif
194014	2017-03-07	cif/ Adding structures of 7119748 via cif-deposit CGI script.	7119748.cif