Crystallography Open Database

Information card for entry 1542910

Preview

Coordinates	1542910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O2 S3
Calculated formula	C17 H19 N3 O2 S3
SMILES	c1(c(cccc1)O)C1SC[C@@H](N=1)[C@H]1SC[C@@H]2[C@@H]3N([C@H](C(=O)N12)CS3)C
Title of publication	Ulbactins F and G, Polycyclic Thiazoline Derivatives with Tumor Cell Migration Inhibitory Activity from Brevibacillus sp.
Authors of publication	Igarashi, Yasuhiro; Asano, Daisuke; Sawamura, Masashi; In, Yasuko; Ishida, Toshimasa; Imoto, Masaya
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1658 - 1661
a	9.8806 ± 0.0014 Å
b	10.4876 ± 0.0015 Å
c	17.144 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1776.5 ± 0.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.035
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
181444 (current)	2016-04-04	cif/ Updating files of 1542909, 1542910 Original log message: Adding full bibliography for 1542909--1542910.cif.	1542910.cif
178852	2016-03-22	cif/ Adding structures of 1542910 via cif-deposit CGI script.	1542910.cif