Crystallography Open Database

Information card for entry 1517377

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Structure parameters

Formula	C20 H26 N2 O
Calculated formula	C20 H26 N2 O
SMILES	O(c1cc2c3c([nH]c2cc1)[C@@H]1C[C@@H]2CN(CC3)[C@H]1[C@H](C2)CC)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	10.41133 ± 0.00012 Å
b	16.7811 ± 0.00018 Å
c	19.4871 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3404.66 ± 0.06 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	0.0289
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517377.cif
176729	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.	1517377.cif
123053	2014-09-06	cif/ Updating files of 1517377, 1517378, 1517379, 1517380, 1517381 Original log message: Adding full bibliography for 1517377--1517381.cif.	1517377.cif
122120	2014-08-18	cif/ Adding structures of 1517377 via cif-deposit CGI script.	1517377.cif