Crystallography Open Database

Information card for entry 1517381

Preview

Coordinates	1517381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 N2 O3
Calculated formula	C20 H28 N2 O3
SMILES	O.O(c1cc2C(=O)[C@]3(Nc2cc1)CCN1C[C@@H]2C[C@H](CC)[C@H]1[C@H]3C2)C
Title of publication	Iboga-Type Alkaloids from Ervatamia officinalis.
Authors of publication	Tang, Ben-Qin; Wang, Wen-Jing; Huang, Xiao-Jun; Li, Guo-Qiang; Wang, Lei; Jiang, Ren-Wang; Yang, Ting-Ting; Shi, Lei; Zhang, Xiao-Qi; Ye, Wen-Cai
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	8
Pages of publication	1839
a	8.13883 ± 0.00013 Å
b	10.17692 ± 0.00016 Å
c	21.8799 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1812.27 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0277
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517381.cif
123053	2014-09-06	cif/ Updating files of 1517377, 1517378, 1517379, 1517380, 1517381 Original log message: Adding full bibliography for 1517377--1517381.cif.	1517381.cif
122124	2014-08-18	cif/ Adding structures of 1517381 via cif-deposit CGI script.	1517381.cif