Crystallography Open Database

Information card for entry 1544014

Preview

Coordinates	1544014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O2
Calculated formula	C20 H26 N2 O2
SMILES	O([C@H]1N2[C@]3([C@@H]4N(CC3)CCC[C@]4(CC)C1)C(=O)c1c2cccc1)C
Title of publication	Melokhanines A-J, Bioactive Monoterpenoid Indole Alkaloids with Diverse Skeletons from Melodinus khasianus.
Authors of publication	Cheng, Gui-Guang; Li, Dan; Hou, Bo; Li, Xiao-Nian; Liu, Lu; Chen, Ying-Ying; Lunga, Paul-Keilah; Khan, Afsar; Liu, Ya-Ping; Zuo, Zhi-Li; Luo, Xiao-Dong
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2158 - 2166
a	8.9399 ± 0.0002 Å
b	12.3247 ± 0.0002 Å
c	15.5926 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1718.02 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
186956 (current)	2016-10-05	cif/ Updating files of 1544014 Original log message: Adding full bibliography for 1544014.cif.	1544014.cif
186155	2016-09-06	cif/ Adding structures of 1544014 via cif-deposit CGI script.	1544014.cif