Crystallography Open Database

Information card for entry 1543602

Preview

Coordinates	1543602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H28.98 O10.99 S
Calculated formula	C19.5 H28.9833 O10.9916 S
SMILES	S1[C@@H]2CCC[C@@H](OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@H]2[C@@](O)(C1)C(=O)O)C.O.O.OC.O
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	10.7952 ± 0.0007 Å
b	17.2819 ± 0.0011 Å
c	23.5916 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4401.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0564
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
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
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1543602.cif
184150	2016-07-04	cif/ Adding structures of 1543602 via cif-deposit CGI script.	1543602.cif