Crystallography Open Database

Information card for entry 1540696

Preview

Coordinates	1540696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 N O5 S
Calculated formula	C12 H21 N O5 S
SMILES	S(=O)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC=C
Title of publication	A Simple Synthesis of Alliin and allo-Alliin: X-ray Diffraction Analysis and Determination of Their Absolute Configurations.
Authors of publication	Hakamata, Wataru; Koyama, Ryosuke; Tanida, Mizuki; Haga, Tomomi; Hirano, Takako; Akao, Makoto; Kumagai, Hitomi; Nishio, Toshiyuki
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2015
Journal volume	63
Journal issue	50
Pages of publication	10778 - 10784
a	9.0359 ± 0.0003 Å
b	10.9281 ± 0.0004 Å
c	15.2645 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1507.3 ± 0.09 Å³
Cell temperature	93 ± 0.1 K
Ambient diffraction temperature	93 ± 0.1 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	0.027
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
173582 (current)	2016-01-06	cif/ Updating files of 1540696 Original log message: Adding full bibliography for 1540696.cif.	1540696.cif
171535	2015-12-16	cif/ Adding structures of 1540696 via cif-deposit CGI script.	1540696.cif