Crystallography Open Database

Information card for entry 1505896

Preview

Structure parameters

Formula	C13 H15 F3 N2 O S
Calculated formula	C13 H15 F3 N2 O S
SMILES	S(=O)(N[C@](C(F)(F)F)(C#N)c1ccccc1)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	9.2287 ± 0.0012 Å
b	8.0025 ± 0.001 Å
c	10.3705 ± 0.0014 Å
α	90°
β	90.623 ± 0.002°
γ	90°
Cell volume	765.84 ± 0.17 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	0.037
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505896.cif
176729	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.	1505896.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505896.cif
47832	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505896 via cif-deposit CGI script.	1505896.cif