Crystallography Open Database

Information card for entry 1558433

Preview

Coordinates	1558433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H18 N2 O4
Calculated formula	C17.5 H18 N2 O4
SMILES	c12ccccc1c1CCN3C(=O)C[C@]([C@@H]3c1[nH]2)([C@@H](CO)O)O.CO.CO
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	16.8725 ± 0.0006 Å
b	5.1182 ± 0.0002 Å
c	17.3866 ± 0.0006 Å
α	90°
β	92.854 ± 0.002°
γ	90°
Cell volume	1499.59 ± 0.09 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	0.0579
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
253490 (current)	2020-06-27	cif/ Adding structures of 1558433 via cif-deposit CGI script.	1558433.cif