Crystallography Open Database

Information card for entry 1558430

Preview

Coordinates	1558430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O8
Calculated formula	C17 H21 N O8
SMILES	COC(=O)[C@H]([C@@]1(CC(=O)N(C1=O)CCc1cc(c(cc1)OC)OC)O)O
Title of publication	Natural Product-Derived Chiral Pyrrolidine-2,5-diones, Their Molecular Structures and Conversion to Pharmacologically Important Skeletons.
Authors of publication	Habel, Deenamma; Nair, Divya S.; Kallingathodi, Zabeera; Mohan, Chithra; Pillai, Sarath M.; Nair, Rani R.; Thomas, Grace; Haleema, Simimole; Gopinath, Chithra; Abdul, Rinshad V.; Fritz, Matthew; Puente, Andrew R.; Johnson, Jordan L.; Polavarapu, Prasad L.; Ibnusaud, Ibrahim
Journal of publication	Journal of natural products
Year of publication	2020
a	5.4754 ± 0.0002 Å
b	15.6795 ± 0.0004 Å
c	20.1088 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1726.37 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0329
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
253487 (current)	2020-06-27	cif/ Adding structures of 1558430 via cif-deposit CGI script.	1558430.cif