Crystallography Open Database

Information card for entry 4068785

Preview

Structure parameters

Formula	C16 H20 O2
Calculated formula	C16 H20 O2
SMILES	O1[C@H](OCC)[C@H](CCC1)[C@H](C#C)c1ccccc1.O1[C@@H](OCC)[C@@H](CCC1)[C@@H](C#C)c1ccccc1
Title of publication	Ruthenium-Catalyzed Oxypropargylation of Alkenes
Authors of publication	Yamauchi, Yoshihiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	48
a	9.0679 ± 0.0011 Å
b	16.1554 ± 0.0017 Å
c	10.0257 ± 0.0011 Å
α	90°
β	107.737 ± 0.004°
γ	90°
Cell volume	1398.9 ± 0.3 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.1282
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068785.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4068785.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068785.cif
39974	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068785, 4068786 via cif-deposit CGI script.	4068785.cif