Crystallography Open Database

Information card for entry 4109331

Preview

Coordinates	4109331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O1.5 P
Calculated formula	C24 H21 O1.5 P
SMILES	P(=O)(C(C#C)(c1ccccc1)C1CC1)(c1ccccc1)c1ccccc1.O
Title of publication	Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes
Authors of publication	Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5175 - 5179
a	10.2129 ± 0.001 Å
b	12.7886 ± 0.0012 Å
c	16.5713 ± 0.0014 Å
α	100.309 ± 0.006°
β	100.679 ± 0.0019°
γ	105.315 ± 0.002°
Cell volume	1991.2 ± 0.3 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
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.	4109331.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109331.cif
58097	2012-05-25	cif/ Adding structures of 4109331 via cif-deposit CGI script.	4109331.cif