Crystallography Open Database

Information card for entry 1508935

Preview

Coordinates	1508935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 O10 S
Calculated formula	C28 H34 O10 S
SMILES	S(=O)(C)C.Oc1cc2c(c3C[C@](O)([C@H](OC(=O)C)C(=O)c3c(O)c2c(O)c1)CC(=O)/C=C(O)/C)CC=C(C)C
Title of publication	Genome Mining of a Prenylated and Immunosuppressive Polyketide from Pathogenic Fungi.
Authors of publication	Chooi, Yit-Heng; Fang, Jinxu; Liu, Hong; Filler, Scott G.; Wang, Pin; Tang, Yi
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	780 - 783
a	5.3516 ± 0.0009 Å
b	19.434 ± 0.003 Å
c	13.261 ± 0.002 Å
α	90°
β	95.518 ± 0.002°
γ	90°
Cell volume	1372.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508935.cif
75491	2013-03-10	cif/ Adding structures of 1508935 via cif-deposit CGI script.	1508935.cif