Crystallography Open Database

Information card for entry 1512044

1512043 << 1512044 >> 1512045

Preview

Coordinates	1512044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Au N3 O P
Calculated formula	C30 H33 Au N3 O P
SMILES	[Au](C#CC#Cc1cnccc1NC(=O)N)[P](C(C)(C)C)(C(C)(C)C)c1c(cccc1)c1ccccc1
Title of publication	Consecutive Gold(I)-Catalyzed Cyclization Reactions of o-(Buta-1,3-diyn-1-yl-)-Substituted N-Aryl Ureas: A One-Pot Synthesis of Pyrimido[1,6-a]indol-1(2H)-ones and Related Systems.
Authors of publication	Sharp, Phillip P.; Banwell, Martin G.; Renner, Jens; Lohmann, Klaas; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2616 - 2619
a	13.3557 ± 0.0001 Å
b	15.3193 ± 0.0002 Å
c	14.7851 ± 0.0002 Å
α	90°
β	107.192 ± 0.0008°
γ	90°
Cell volume	2889.87 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for all reflections	0.0548
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	0.9879
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512044.cif
87190	2013-07-14	cif/ Adding structures of 1512044 via cif-deposit CGI script.	1512044.cif