Crystallography Open Database

Information card for entry 1543601

Preview

Coordinates	1543601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O8 S
Calculated formula	C22 H28 O8 S
SMILES	S1[C@@H]2[C@H](C(=O)c3c(CC(=O)O[C@H](CCC2)C)cc(OC)cc3OC)[C@](O)(C1)C(=O)OC
Title of publication	Condensation of Macrocyclic Polyketides Produced by Penicillium sp. DRF2 with Mercaptopyruvate Represents a New Fungal Detoxification Pathway.
Authors of publication	de Castro, Marcos V.; Ióca, Laura P; Williams, David E.; Costa, Bruna Z.; Mizuno, Carolina M.; Santos, Mario F. C.; de Jesus, Karen; Ferreira, Éverton L F; Seleghim, Mirna H. R.; Sette, Lara D.; Pereira Filho, Edenir R.; Ferreira, Antonio G.; Gonçalves, Natália S; Santos, Raquel A.; Patrick, Brian O.; Andersen, Raymond J.; Berlinck, Roberto G. S.
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	6
Pages of publication	1668 - 1678
a	10.019 ± 0.003 Å
b	10.019 ± 0.003 Å
c	42.875 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	4304 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.3003
Weighted residual factors for all reflections included in the refinement	0.3038
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
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
184149 (current)	2016-07-04	cif/ Adding structures of 1543601 via cif-deposit CGI script.	1543601.cif