Crystallography Open Database

Information card for entry 1545409

Preview

Coordinates	1545409.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pegaharmine F
Formula	C17 H18 N2 O4
Calculated formula	C17 H18 N2 O4
SMILES	O(c1ccc2c3c([nH]c2c1)C(=C\C(=O)OC)\N(CC3)C(=O)C)C
Title of publication	Structurally Diverse Alkaloids from the Seeds of Peganum harmala.
Authors of publication	Wang, Kai-Bo; Li, Da-Hong; Bao, Yu; Cao, Fei; Wang, Wen-Jing; Lin, Clement; Bin, Wen; Bai, Jiao; Pei, Yue-Hu; Jing, Yong-Kui; Yang, Danzhou; Li, Zhan-Lin; Hua, Hui-Ming
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	2
Pages of publication	551 - 559
a	7.6922 ± 0.0015 Å
b	7.9904 ± 0.0016 Å
c	24.276 ± 0.005 Å
α	90°
β	93.51 ± 0.03°
γ	90°
Cell volume	1489.3 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
193204 (current)	2017-03-04	cif/ Adding structures of 1545409 via cif-deposit CGI script.	1545409.cif