Crystallography Open Database

Information card for entry 4513886

Preview

Coordinates	4513886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F3 N3 O3
Calculated formula	C14 H16 F3 N3 O3
SMILES	FC(F)(F)C(=O)Nc1cccc2N[C@H](C[C@@H](NC(=O)OC)c12)C
Title of publication	“Goldilocks Effect” of Water in Lewis-Brønsted Acid and Base Catalysis
Authors of publication	Barron, Benedict J.; Wong, Wing-Tak; Chiu, Pauline; Hii, King Kuok
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	7
Pages of publication	4189
a	4.8832 ± 0.0003 Å
b	15.6825 ± 0.0011 Å
c	19.696 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1508.34 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
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
184922 (current)	2016-08-05	cif/ Updating files of 4513886 Original log message: Adding full bibliography for 4513886.cif.	4513886.cif
183314	2016-06-11	cif/ Adding structures of 4513886 via cif-deposit CGI script.	4513886.cif