Crystallography Open Database

Information card for entry 1507120

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Structure parameters

Formula	C26 H32 O7
Calculated formula	C26 H32 O7
SMILES	O[C@]1(C(=O)[C@@]2(C[C@H]3C(=C4CC(=O)OC(C4=CC[C@@]3([C@@](C1=O)(C(=O)OC)C2=C)C)(C)C)C)C)C
Title of publication	Berkeleydione and berkeleytrione, new bioactive metabolites from an acid mine organism.
Authors of publication	Stierle, Donald B.; Stierle, Andrea A.; Hobbs, J. David; Stokken, Janalee; Clardy, Jon
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	6
Pages of publication	1049 - 1052
a	9.21 ± 0.002 Å
b	14.639 ± 0.003 Å
c	17.498 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2359.2 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0565
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	1507120.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.	1507120.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507120.cif
51691	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507120 via cif-deposit CGI script.	1507120.cif