Crystallography Open Database

Information card for entry 1558432

Preview

Coordinates	1558432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
SMILES	c1cccc2c3CCN4C(=O)C[C@@]([C@H]4c3[nH]c12)([C@@H](CO)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	5.666 ± 0.0003 Å
b	9.3371 ± 0.0007 Å
c	12.7013 ± 0.0009 Å
α	90°
β	93.2 ± 0.003°
γ	90°
Cell volume	670.9 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.049
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
253489 (current)	2020-06-27	cif/ Adding structures of 1558432 via cif-deposit CGI script.	1558432.cif