Crystallography Open Database

Information card for entry 4107519

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Structure parameters

Formula	C19 H20 O2
Calculated formula	C19 H20 O2
SMILES	O(/C(=C/c1ccc(C)cc1)C#C)C1=CC(=O)CC(C1)(C)C
Title of publication	Ruthenium-Catalyzed Vinylic Substitution Reactions with Nucleophiles via Butatrienylidene Intermediates
Authors of publication	Yoshihiro Yamauchi; Masahiro Yuki; Yoshiaki Tanabe; Yoshihiro Miyake; Youichi Inada; Sakae Uemura; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2908 - 2909
a	14.0117 ± 0.0002 Å
b	7.9618 ± 0.0002 Å
c	27.913 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3113.93 ± 0.11 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107519.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.	4107519.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107519.cif
55205	2012-05-04	cif/ Adding structures of 4107519 via cif-deposit CGI script.	4107519.cif