Crystallography Open Database

Information card for entry 1516117

Preview

Coordinates	1516117.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Plus,minus)-andransinine (racemic conglomerate)
Formula	C23 H28 N2 O3
Calculated formula	C23 H28 N2 O3
SMILES	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	8.4914 ± 0.001 Å
b	9.1548 ± 0.0011 Å
c	12.4788 ± 0.0015 Å
α	90°
β	95.838 ± 0.003°
γ	90°
Cell volume	965 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	1516117.cif
119165	2014-07-05	cif/ Updating files of 1516115, 1516116, 1516117, 1516118, 1516119 Original log message: Adding full bibliography for 1516115--1516119.cif.	1516117.cif
113837	2014-05-16	cif/ Adding structures of 1516117 via cif-deposit CGI script.	1516117.cif