Crystallography Open Database

Information card for entry 1518374

Preview

Coordinates	1518374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O S
Calculated formula	C11 H11 N3 O S
SMILES	c1(c(cccc1)NC)c1scc(n1)C(=O)N
Title of publication	Anithiactins A-C, Modified 2-Phenylthiazoles from a Mudflat-Derived Streptomyces sp.
Authors of publication	Kim, Hiyoung; Yang, Inho; Patil, Rahul S.; Kang, Sinwoo; Lee, Jihye; Choi, Hyukjae; Kim, Min-Sun; Nam, Sang-Jip; Kang, Heonjoong
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	12
Pages of publication	2716 - 2719
a	15.1825 ± 0.0012 Å
b	5.2022 ± 0.0004 Å
c	14.7674 ± 0.0012 Å
α	90°
β	111.728 ± 0.002°
γ	90°
Cell volume	1083.5 ± 0.15 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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.	1518374.cif
131363	2015-02-07	cif/ Updating files of 1518374 Original log message: Adding full bibliography for 1518374.cif.	1518374.cif
128312	2014-12-06	cif/ Adding structures of 1518374 via cif-deposit CGI script.	1518374.cif