Crystallography Open Database

Information card for entry 1505893

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Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	[C@@H]12OC(=O)C[C@]3(CC([C@H]4[C@@]13[C@@H](CC4)C(=O)O2)(C)C)C
Title of publication	Penifulvin A: a sesquiterpenoid-derived metabolite containing a novel dioxa[5,5,5,6]fenestrane ring system from a fungicolous isolate of Penicillium griseofulvum.
Authors of publication	Shim, Sang Hee; Swenson, Dale C.; Gloer, James B.; Dowd, Patrick F.; Wicklow, Donald T.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1225 - 1228
a	7.9496 ± 0.0008 Å
b	12.7043 ± 0.0013 Å
c	13.1705 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1330.1 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 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 all reflections	0.0487
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	1505893.cif
176729	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.	1505893.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505893.cif
47829	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505893 via cif-deposit CGI script.	1505893.cif