Crystallography Open Database

Information card for entry 1505895

Preview

Coordinates	1505895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 F3 N2 O S
Calculated formula	C8 H13 F3 N2 O S
SMILES	S(=O)(N[C@](C(F)(F)F)(C#N)C)C(C)(C)C
Title of publication	Solvent-controlled asymmetric Strecker reaction: stereoselective synthesis of alpha-trifluoromethylated alpha-amino acids.
Authors of publication	Wang, Hua; Zhao, Xiaoming; Li, Youhua; Lu, Long
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1379 - 1381
a	9.969 ± 0.002 Å
b	10.816 ± 0.002 Å
c	11.889 ± 0.003 Å
α	90°
β	112.1 ± 0.004°
γ	90°
Cell volume	1187.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
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.	1505895.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505895.cif
47831	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505895 via cif-deposit CGI script.	1505895.cif