Crystallography Open Database

Information card for entry 7155128

Preview

Coordinates	7155128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 F3 N2 O4
Calculated formula	C12 H13 F3 N2 O4
SMILES	FC(F)(F)C(=O)[O-].N([NH3+])[C@@H]1C[C@H](OC1=O)c1ccccc1
Title of publication	From racemic precursors to fully stereocontrolled products: one-pot synthesis of chiral α-amino lactones and lactams.
Authors of publication	You, Zhi-Hao; Chen, Ying-Han; Liu, Yan-Kai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	26
Pages of publication	6316 - 6327
a	8.1994 ± 0.0005 Å
b	5.9821 ± 0.0004 Å
c	13.9212 ± 0.0009 Å
α	90°
β	93.572 ± 0.006°
γ	90°
Cell volume	681.5 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0639
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185629 (current)	2016-08-07	cif/ Updating files of 7155128, 7155129 Original log message: Adding full bibliography for 7155128--7155129.cif.	7155128.cif
183204	2016-06-01	cif/ Adding structures of 7155128, 7155129 via cif-deposit CGI script.	7155128.cif