Crystallography Open Database

Information card for entry 1540731

Preview

Coordinates	1540731.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(-)-19(R)-hydroxy-O-ethylisoeburnamine
Formula	C21 H28 N2 O2
Calculated formula	C21 H28 N2 O2
SMILES	c12c3CCN4CCC[C@@](C[C@@H](n2c2c3cccc2)OCC)([C@@H](C)O)[C@H]14
Title of publication	Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Authors of publication	Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	1
Pages of publication	230 - 239
a	8.4666 ± 0.0003 Å
b	12.1895 ± 0.0004 Å
c	16.9938 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1753.82 ± 0.1 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	0.111
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
175792 (current)	2016-02-04	cif/ Updating files of 1540726, 1540727, 1540728, 1540729, 1540730, 1540731 Original log message: Adding full bibliography for 1540726--1540731.cif.	1540731.cif
171769	2015-12-31	cif/ Adding structures of 1540731 via cif-deposit CGI script.	1540731.cif