Crystallography Open Database

Information card for entry 1504131

Preview

Coordinates	1504131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 O6
Calculated formula	C12 H6 O6
SMILES	O1C(=O)Cc2c1c1CC(=O)Oc1c1CC(=O)Oc21
Title of publication	Benzotrifuranone: synthesis, structure, and access to polycyclic heteroaromatics.
Authors of publication	Li, Yan; Lampkins, Andrew J.; Baker, Matthew B.; Sumpter, Bobby G.; Huang, Jingsong; Abboud, Khalil A.; Castellano, Ronald K.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4314 - 4317
a	10.4174 ± 0.0009 Å
b	37.939 ± 0.004 Å
c	10.277 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4061.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1504131.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504131.cif
39397	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504131 via cif-deposit CGI script.	1504131.cif