Crystallography Open Database

Information card for entry 1518387

Preview

Coordinates	1518387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	criofolinine
Formula	C21 H22 N2 O6
Calculated formula	C21 H22 N2 O6
SMILES	c12C(=O)[C@]3([C@@H]4[C@H]([C@@H](CC[C@H]4C(=O)N3CCc1c1ccccc1[nH]2)O)C(=O)OC)O
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	10.7249 ± 0.0005 Å
b	12.1181 ± 0.0006 Å
c	29.204 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3795.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0775
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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.	1518387.cif
131520	2015-02-08	cif/ Updating files of 1518386, 1518387 Original log message: Adding full bibliography for 1518386--1518387.cif.	1518387.cif
128463	2014-12-07	cif/ Adding structures of 1518387 via cif-deposit CGI script.	1518387.cif