Crystallography Open Database

Information card for entry 1518386

Preview

Coordinates	1518386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	vernavosine
Formula	C24 H33 I N2 O5
Calculated formula	C24 H33 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)OCC.[I-]
Title of publication	Criofolinine and vernavosine, new pentacyclic indole alkaloids incorporating pyrroloazepine and pyridopyrimidine moieties derived from a common yohimbine precursor.
Authors of publication	Nge, Choy-Eng; Gan, Chew-Yan; Lim, Kuan-Hon; Ting, Kang-Nee; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6330 - 6333
a	10.4239 ± 0.0002 Å
b	8.4186 ± 0.0002 Å
c	14.8476 ± 0.0003 Å
α	90°
β	102.195 ± 0.002°
γ	90°
Cell volume	1273.54 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
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.	1518386.cif
131520	2015-02-08	cif/ Updating files of 1518386, 1518387 Original log message: Adding full bibliography for 1518386--1518387.cif.	1518386.cif
128462	2014-12-07	cif/ Adding structures of 1518386 via cif-deposit CGI script.	1518386.cif