Crystallography Open Database

Information card for entry 1507803

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Structure parameters

Formula	C23 H16 Cl2 O6
Calculated formula	C22 H14 O6
SMILES	c1(ccc2C(=O)C(=O)C=Cc2c1c1c(ccc2C(=O)C(=O)C=Cc12)OC)OC
Title of publication	Structural reassignment of a marine metabolite from a binaphthalenetetrol to a tetrabrominated diphenyl ether.
Authors of publication	Podlesny, Erin E.; Kozlowski, Marisa C.
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	6
Pages of publication	1125 - 1129
a	8.8157 ± 0.0003 Å
b	10.5756 ± 0.0003 Å
c	12.1409 ± 0.0004 Å
α	70.485 ± 0.001°
β	73.325 ± 0.001°
γ	86.945 ± 0.001°
Cell volume	1020.89 ± 0.06 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1507803.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.	1507803.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507803.cif
62295	2012-07-07	cif/ Adding structures of 1507803 via cif-deposit CGI script.	1507803.cif