Crystallography Open Database

Information card for entry 1502804

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Structure parameters

Formula	C17 H30 O4
Calculated formula	C14 H22 O4
SMILES	C1[C@H]2[C@@H](CC[C@@]31[C@](C(=O)CCC3(C)C)(C)OO2)O
Title of publication	Cytotoxic nor-chamigrane and chamigrane endoperoxides from a basidiomycetous fungus.
Authors of publication	Chokpaiboon, Supichar; Sommit, Damrong; Teerawatananond, Thapong; Muangsin, Nongnuj; Bunyapaiboonsri, Taridaporn; Pudhom, Khanitha
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	5
Pages of publication	1005 - 1007
a	7.3526 ± 0.0001 Å
b	12.4749 ± 0.0003 Å
c	13.9626 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1280.69 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0533
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1502804.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.	1502804.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502804.cif
36764	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502804 via cif-deposit CGI script.	1502804.cif