Crystallography Open Database

Information card for entry 1516630

Preview

Coordinates	1516630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 N O3 S
Calculated formula	C8 H13 N O3 S
SMILES	S=C(N1[C@H](C(=O)OC)C[C@H](O)C1)C
Title of publication	n→π* Interactions Engender Chirality in Carbonyl Groups.
Authors of publication	Choudhary, Amit; Newberry, Robert W.; Raines, Ronald T.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3421 - 3423
a	7.9045 ± 0.0005 Å
b	10.8117 ± 0.0007 Å
c	11.4208 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	976.03 ± 0.11 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 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	0.0352
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1516630.cif
119281	2014-07-05	cif/ Updating files of 1516628, 1516629, 1516630, 1516631, 1516632, 1516633 Original log message: Adding full bibliography for 1516628--1516633.cif.	1516630.cif
117642	2014-06-15	cif/ Adding structures of 1516630 via cif-deposit CGI script.	1516630.cif