Crystallography Open Database

Information card for entry 1544317

Preview

Coordinates	1544317.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	vernavosine methyl iodide
Formula	C22 H29 I N2 O5
Calculated formula	C22 H29 I N2 O5
SMILES	[C@@]12(CC[N+]3([C@@H](C[C@@H]4[C@H]([C@@H](CC[C@H]4C3)O)C(=O)OC)N2c2c(C1=O)cccc2)C)O.[I-]
Title of publication	A Hexacyclic, Iboga-Derived Monoterpenoid Indole with a Contracted Tetrahydroazepine C-Ring and Incorporation of an Isoxazolidine Moiety, a Seco-Corynanthean, an Aspidosperma-Aspidosperma Bisindole with Anticancer Properties, and the Absolute Configuration of the Pyridopyrimidine Indole Alkaloid, Vernavosine.
Authors of publication	Nge, Choy-Eng; Sim, Kae-Shin; Lim, Siew-Huah; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	10
Pages of publication	2709 - 2717
a	8.4155 ± 0.0005 Å
b	10.1342 ± 0.0006 Å
c	25.9099 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2209.7 ± 0.2 Å³
Cell temperature	100.2 ± 0.8 K
Ambient diffraction temperature	100.2 ± 0.8 K
Number of distinct elements	5
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	0.0434
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
187935 (current)	2016-11-06	cif/ Updating files of 1544317, 1544318 Original log message: Adding full bibliography for 1544317--1544318.cif.	1544317.cif
187427	2016-10-20	cif/ Adding structures of 1544317 via cif-deposit CGI script.	1544317.cif