Crystallography Open Database

Information card for entry 1507846

Preview

Coordinates	1507846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 O16
Calculated formula	C32 H32 O16
SMILES	O=C1c2c(cc(OC)c(O)c2OCC21C(=O)C(=C1C=C(OC(=C1C2)c1c(O)c(O)c(OC)cc1C(=O)OC)C)C(=O)C)C(=O)OC.O.O
Title of publication	A spiro[chroman-3,7'-isochromene]-4,6'(8'H)-dione from the Cordyceps-colonizing fungus Fimetariella sp.
Authors of publication	Li, Erwei; Zhang, Fan; Niu, Shubin; Liu, Xingzhong; Liu, Gang; Che, Yongsheng
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3320 - 3323
a	28.067 ± 0.003 Å
b	10.0691 ± 0.0008 Å
c	26.044 ± 0.004 Å
α	90°
β	111.161 ± 0.013°
γ	90°
Cell volume	6864 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176729 (current)	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.	1507846.cif
113468	2014-05-12	cif/ Updating files of 1507846 Original log message: Adding full bibliography for 1507846.cif.	1507846.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507846.cif
62332	2012-07-07	cif/ Adding structures of 1507846 via cif-deposit CGI script.	1507846.cif