Crystallography Open Database

Information card for entry 4030046

Preview

Coordinates	4030046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 O2
Calculated formula	C30 H20 O2
SMILES	C1c2ccccc2/C(C=1C(=O)c1ccccc1)=C(c1ccccc1)/C(=O)c1ccccc1
Title of publication	Platinum-Catalyzed Tandem Cycloisomerization Reaction of Benzoendiynyl Esters: Regioselective Long-Range 1,5-Acyl Migration.
Authors of publication	Chen, Zhiyuan; Jia, Xuegong; Huang, Jiapian; Yuan, Jianjun
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	10674
a	16.5879 ± 0.0018 Å
b	9.039 ± 0.001 Å
c	16.4332 ± 0.0017 Å
α	90°
β	117.757 ± 0.005°
γ	90°
Cell volume	2180.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178479 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030046.cif
127145	2014-11-12	cif/ Updating files of 4030046 Original log message: Adding full bibliography for 4030046.cif.	4030046.cif
125400	2014-10-15	cif/ Adding structures of 4030046 via cif-deposit CGI script.	4030046.cif