Crystallography Open Database

Information card for entry 1512043

1512042 << 1512043 >> 1512044

Preview

Coordinates	1512043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O Si
Calculated formula	C13 H16 N2 O Si
SMILES	[nH]1c(cc2c(ccnc12)OC)C#C[Si](C)(C)C
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	10.4811 ± 0.0002 Å
b	12.0788 ± 0.0003 Å
c	11.7324 ± 0.0003 Å
α	90°
β	112.056 ± 0.0014°
γ	90°
Cell volume	1376.62 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
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	0.061
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections	0.1441
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	0.9913
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.	1512043.cif
87189	2013-07-14	cif/ Adding structures of 1512043 via cif-deposit CGI script.	1512043.cif