Crystallography Open Database

Information card for entry 1545316

Preview

Coordinates	1545316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O3 S2
Calculated formula	C14 H14 N2 O3 S2
SMILES	S=C1N2[C@H](SC[C@@H]2C(=O)N1Cc1cc2OCOc2cc1)C.S=C1N2[C@@H](SC[C@H]2C(=O)N1Cc1cc2OCOc2cc1)C
Title of publication	(+)-Meyeniins A-C, Novel Hexahydroimidazo[1,5-c]thiazole Derivatives from the Tubers of Lepidium meyenii: Complete Structural Elucidation by Biomimetic Synthesis and Racemic Crystallization.
Authors of publication	Zhou, Min; Ma, Hang-Ying; Liu, Zhi-Hua; Yang, Guang-Yu; Du, Gang; Ye, Yan-Qing; Li, Gan-Peng; Hu, Qiu-Fen
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2017
a	13.0549 ± 0.0013 Å
b	6.8643 ± 0.0007 Å
c	15.8088 ± 0.0015 Å
α	90°
β	97.519 ± 0.002°
γ	90°
Cell volume	1404.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
192644 (current)	2017-03-01	cif/ Adding structures of 1545316 via cif-deposit CGI script.	1545316.cif