Crystallography Open Database

Information card for entry 4071659

Preview

Coordinates	4071659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 O2
Calculated formula	C8 H12 O2
SMILES	O[C@]1(C#C)[C@@H](O)CCCC1.O[C@@]1(C#C)[C@H](O)CCCC1
Title of publication	Ruthenium-Catalyzed Intramolecular Cyclization of 3-Butyne-1,2-diols into Furans
Authors of publication	Yada, Yukito; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	14
Pages of publication	3614
a	10.5911 ± 0.0012 Å
b	11.79 ± 0.0015 Å
c	12.2848 ± 0.0014 Å
α	66.034 ± 0.003°
β	62.98 ± 0.002°
γ	67.991 ± 0.003°
Cell volume	1214.2 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071659.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071659.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071659.cif
43963	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071659 via cif-deposit CGI script.	4071659.cif