Crystallography Open Database

Information card for entry 1558431

Preview

Coordinates	1558431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O5
Calculated formula	C16 H21 N O5
SMILES	c1(c(cc2c(c1)CCN1C(=O)[C@@H]([C@@H]([C@@H]21)O)CCO)OC)OC
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	24.693 ± 0.005 Å
b	5.0152 ± 0.001 Å
c	24.78 ± 0.005 Å
α	90°
β	101.05 ± 0.004°
γ	90°
Cell volume	3011.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.2375
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
253488 (current)	2020-06-27	cif/ Adding structures of 1558431 via cif-deposit CGI script.	1558431.cif