Crystallography Open Database

Information card for entry 1512041

1512040 << 1512041 >> 1512042

Preview

Coordinates	1512041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 I N2 O
Calculated formula	C6 H7 I N2 O
SMILES	COc1cc(N)ncc1I
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	8.2495 ± 0.0001 Å
b	22.3491 ± 0.0003 Å
c	13.1812 ± 0.0002 Å
α	90°
β	100.218 ± 0.0007°
γ	90°
Cell volume	2391.66 ± 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for all reflections	0.0619
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	0.9769
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.	1512041.cif
87187	2013-07-14	cif/ Adding structures of 1512041 via cif-deposit CGI script.	1512041.cif