Crystallography Open Database

Information card for entry 1518453

Preview

Coordinates	1518453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 F3 N4 O6
Calculated formula	C32 H31 F3 N4 O6
SMILES	O(c1c[n+]2c(CCCC2c2ncc(OC)c3c2[nH]c2ccccc32)c2[nH]c3c(OC)cccc3c12)C.FC(F)(F)C(=O)[O-].OC
Title of publication	(±)-Quassidines I and J, Two Pairs of Cytotoxic Bis-β-carboline Alkaloid Enantiomers from Picrasma quassioides.
Authors of publication	Jiao, Wei-Hua; Chen, Guo-Dong; Gao, Hao; Li, Jing; Gu, Bin-Bin; Xu, Ting-Ting; Yu, Hao-Bing; Shi, Guo-Hua; Yang, Fan; Yao, Xin-Sheng; Lin, Hou-Wen
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	1
Pages of publication	125 - 130
a	28.1062 ± 0.0003 Å
b	28.1062 ± 0.0003 Å
c	14.709 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	11619.5 ± 0.2 Å³
Cell temperature	140.15 K
Ambient diffraction temperature	140.15 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1518453.cif
130684	2015-02-04	cif/ Updating files of 1518453 Original log message: Adding full bibliography for 1518453.cif.	1518453.cif
128952	2014-12-21	cif/ Adding structures of 1518453 via cif-deposit CGI script.	1518453.cif