Crystallography Open Database

Information card for entry 1547856

Preview

Coordinates	1547856.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(-)-19-Oxoisoeburnamine
Formula	C19 H22 N2 O2
Calculated formula	C19 H22 N2 O2
SMILES	c12[C@@H]3[C@]4(C(=O)C)C[C@@H](O)n2c2c(cccc2)c1CCN3CCC4
Title of publication	Biosynthetic Enantiodivergence in the Eburnane Alkaloids from Kopsia.
Authors of publication	Chong, Kam-Weng; Yeap, Joanne Soon-Yee; Lim, Siew-Huah; Weber, Jean-Frédéric F; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	11
Pages of publication	3014 - 3024
a	9.69345 ± 0.0001 Å
b	9.69345 ± 0.0001 Å
c	32.9728 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3098.22 ± 0.06 Å³
Cell temperature	146 ± 1 K
Ambient diffraction temperature	146 ± 1 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203988 (current)	2017-12-05	cif/ Updating files of 1547851, 1547852, 1547853, 1547854, 1547855, 1547856, 1547857, 1547858 Original log message: Adding full bibliography for 1547851--1547858.cif.	1547856.cif
202494	2017-11-02	cif/ Adding structures of 1547856 via cif-deposit CGI script.	1547856.cif