Crystallography Open Database

Information card for entry 1504542

Preview

Coordinates	1504542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 O12
Calculated formula	C27 H36 O12
SMILES	O1C(=O)[C@]2([C@]3(O)[C@@H](C(=O)[C@@H](O[C@H]13)C)[C@@]1([C@H]([C@H](C3=CC(=O)OC(C3=C[C@H]1OC(=O)OC)(C)C)C)C2)C)C.OC.O
Title of publication	Three new polyketide-terpenoid hybrids from Penicillium sp.
Authors of publication	Iida, Motoo; Ooi, Takashi; Kito, Keijiro; Yoshida, Sanae; Kanoh, Kaneo; Shizuri, Yoshikazu; Kusumi, Takenori
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	845 - 848
a	8.674 ± 0.002 Å
b	10.289 ± 0.003 Å
c	29.529 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2635.4 ± 1.2 Å³
Cell temperature	123.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1504542.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504542.cif
42156	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504542 via cif-deposit CGI script.	1504542.cif