Crystallography Open Database

Information card for entry 1502823

Preview

Coordinates	1502823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O5
Calculated formula	C28 H28 N4 O4
SMILES	O(c1cnc(c2c1c1cccc(OC)c1[nH]2)CCC(O)c1nccc2c3ccccc3[nH]c12)C.OC
Title of publication	Quassidines A-D, bis-beta-carboline alkaloids from the stems of Picrasma quassioides.
Authors of publication	Jiao, Wei-Hua; Gao, Hao; Li, Chen-Yang; Zhao, Feng; Jiang, Ren-Wang; Wang, Ying; Zhou, Guang-Xiong; Yao, Xin-Sheng
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	2
Pages of publication	167 - 171
a	6.3318 ± 0.0008 Å
b	13.7667 ± 0.0018 Å
c	13.9124 ± 0.001 Å
α	90.472 ± 0.008°
β	90.815 ± 0.008°
γ	91.818 ± 0.01°
Cell volume	1211.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1502823.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502823.cif
86399	2013-07-09	smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1	1502823.cif
36782	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502823 via cif-deposit CGI script.	1502823.cif