Crystallography Open Database

Information card for entry 1502822

Preview

Coordinates	1502822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N4 O3
Calculated formula	C29 H26 N4 O3
SMILES	O(c1cnc(c2[nH]c3c(c12)cccc3OC)[C@@H]1CC[C@H]1c1c2[nH]c3c(c2c(OC)cn1)cccc3)C.O(c1cnc(c2[nH]c3c(c12)cccc3OC)[C@H]1CC[C@@H]1c1c2[nH]c3c(c2c(OC)cn1)cccc3)C
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	12.151 ± 0.002 Å
b	8.4812 ± 0.0017 Å
c	22.796 ± 0.005 Å
α	90°
β	91.48 ± 0.03°
γ	90°
Cell volume	2348.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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.	1502822.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502822.cif
36781	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502822 via cif-deposit CGI script.	1502822.cif