Crystallography Open Database

Information card for entry 1516116

Preview

Coordinates	1516116.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(±)-andransinine
Formula	C24 H32 N2 O4
Calculated formula	C24 H32 N2 O4
SMILES	CO.c12c(CCN3CC[C@@H](C4=CCC[C@]1([C@@H]34)C(=O)OC)OCC)c1ccccc1[nH]2.CO.c12c(CCN3CC[C@H](C4=CCC[C@@]1([C@H]34)C(=O)OC)OCC)c1ccccc1[nH]2
Title of publication	Andransinine: an unusual case of spontaneous resolution in an indole alkaloid derivative.
Authors of publication	Low, Yun-Yee; Gan, Chew-Yan; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	6
Pages of publication	1532 - 1535
a	8.6828 ± 0.0002 Å
b	21.4082 ± 0.0004 Å
c	11.2277 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2087.04 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1516116.cif
119165	2014-07-05	cif/ Updating files of 1516115, 1516116, 1516117, 1516118, 1516119 Original log message: Adding full bibliography for 1516115--1516119.cif.	1516116.cif
113836	2014-05-16	cif/ Adding structures of 1516116 via cif-deposit CGI script.	1516116.cif