Crystallography Open Database

Information card for entry 7224038

Preview

Coordinates	7224038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O5
Calculated formula	C18 H22 N2 O5
SMILES	O=C1N2[C@@](c3[nH]c4cc(OC)ccc4c3CC2)(O[C@@H](C1)[C@H](O)CO)C
Title of publication	Peganumine B-I and two enantiomers, new alkaloids from the seeds of Peganum harmala Linn and its potential cytotoxicity and cholinesterases inhibitory activities
Authors of publication	Yang, Yadi; Cheng, Xuemei; Liu, Wei; Han, Zhu-zhen; Chou, Guixin; Wang, Ying; Sun, Duxin; Wang, Zhengtao; Wang, Changhong
Journal of publication	RSC Adv.
Year of publication	2016
a	13.7436 ± 0.0002 Å
b	13.7436 ± 0.0002 Å
c	7.5954 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	1242.46 ± 0.03 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175152 (current)	2016-01-27	cif/ Adding structures of 7224037, 7224038, 7224039 via cif-deposit CGI script.	7224038.cif