Crystallography Open Database

Information card for entry 1516633

Preview

Coordinates	1516633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H15 N O3 S
Calculated formula	C9 H15 N O3 S
SMILES	S=C(N1[C@@H](C[C@H](OC)C1)C(=O)OC)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	14.493 ± 0.006 Å
b	6.393 ± 0.003 Å
c	11.849 ± 0.005 Å
α	90°
β	96.568 ± 0.006°
γ	90°
Cell volume	1090.6 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1516633.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.	1516633.cif
117645	2014-06-15	cif/ Adding structures of 1516633 via cif-deposit CGI script.	1516633.cif