Crystallography Open Database

Information card for entry 1504940

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Structure parameters

Formula	C25 H21 N5 O3
Calculated formula	C25 H20 N5 O5.5
SMILES	O=C1N[C@H]2[C@@]3(c4c(N5C(=O)[C@H]6N([C@@H]35)CCC6)cccc4)C[C@@H]1n1c2nc2c(cccc2)c1=O.O.O.O
Title of publication	Relative and absolute stereochemistry of quinadoline B, an inhibitor of lipid droplet synthesis in macrophages.
Authors of publication	Koyama, Nobuhiro; Inoue, Yusuke; Sekine, Masae; Hayakawa, Yoichi; Homma, Hiroshi; Omura, Satoshi; Tomoda, Hiroshi
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5273 - 5276
a	11.885 ± 0.009 Å
b	20.252 ± 0.006 Å
c	10.995 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2646 ± 2 Å³
Cell temperature	296.2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.546
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504940.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504940.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504940.cif
42482	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504940 via cif-deposit CGI script.	1504940.cif