Crystallography Open Database

Information card for entry 1518947

Preview

Coordinates	1518947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 F3 N2 O
Calculated formula	C10 H9 F3 N2 O
SMILES	FC(F)(F)[C@H]1NN(C(=O)C1)c1ccccc1
Title of publication	Pd-catalyzed asymmetric hydrogenation of fluorinated aromatic pyrazol-5-ols via capture of active tautomers
Authors of publication	Chen, Zhang-Pei; Chen, Mu-Wang; Shi, Lei; Yu, Chang-Bin; Zhou, Yong-Gui
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	6
Pages of publication	3415
a	9.0634 ± 0.0015 Å
b	5.8062 ± 0.0011 Å
c	9.8369 ± 0.0015 Å
α	90°
β	90.567 ± 0.012°
γ	90°
Cell volume	517.63 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518947.cif
138467	2015-06-07	cif/ Updating files of 1518946, 1518947, 1518948 Original log message: Adding full bibliography for 1518946--1518948.cif.	1518947.cif
134596	2015-04-02	cif/ Adding structures of 1518946, 1518947, 1518948 via cif-deposit CGI script.	1518947.cif