Crystallography Open Database

Information card for entry 1503459

Preview

Structure parameters

Formula	C21 H18 O5
Calculated formula	C21 H18 O5
SMILES	O[C@H]1C[C@H](OC)c2c(O)ccc3[C@H]4CC(=O)c5c(O)cccc5C4=C1c23
Title of publication	Hypoxylonols C-F, Benzo[j]fluoranthenes from Hypoxylon truncatum.
Authors of publication	Fukai, Miyuki; Tsukada, Mariko; Miki, Kazuhiko; Suzuki, Toshihiro; Sugita, Takashi; Kinoshita, Kaoru; Takahashi, Kunio; Shiro, Motoo; Koyama, Kiyotaka
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	1
Pages of publication	22 - 25
a	8.90851 ± 0.00016 Å
b	15.3789 ± 0.0003 Å
c	12.3961 ± 0.0009 Å
α	90°
β	102.989 ± 0.007°
γ	90°
Cell volume	1654.85 ± 0.14 Å³
Cell temperature	153.1 K
Ambient diffraction temperature	153.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54187 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.	1503459.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.	1503459.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503459.cif
37841	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503459 via cif-deposit CGI script.	1503459.cif