Crystallography Open Database

Information card for entry 1512039

1512038 << 1512039 >> 1512040

Preview

Coordinates	1512039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl3 N2 O2 Si
Calculated formula	C16 H15 Cl3 N2 O2 Si
SMILES	c1(c(cccc1)C#CC#C[Si](C)(C)C)NC(=O)NC(=O)C(Cl)(Cl)Cl
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	6.1127 ± 0.0002 Å
b	11.3456 ± 0.0005 Å
c	28.0659 ± 0.0011 Å
α	90°
β	91.5937 ± 0.0018°
γ	90°
Cell volume	1945.68 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for all reflections	0.2091
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	1.0235
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.	1512039.cif
87185	2013-07-14	cif/ Adding structures of 1512039 via cif-deposit CGI script.	1512039.cif