Crystallography Open Database

Information card for entry 1512038

1512037 << 1512038 >> 1512039

Preview

Coordinates	1512038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 N2 O
Calculated formula	C11 H8 N2 O
SMILES	O=c1n2c3ccccc3cc2cc[nH]1
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	14.7579 ± 0.0002 Å
b	10.3799 ± 0.0002 Å
c	22.7275 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3481.52 ± 0.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for all reflections	0.0903
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	0.9785
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.	1512038.cif
87184	2013-07-14	cif/ Adding structures of 1512038 via cif-deposit CGI script.	1512038.cif