Crystallography Open Database

Information card for entry 1512040

1512039 << 1512040 >> 1512041

Preview

Coordinates	1512040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 N2 O
Calculated formula	C17 H12 N2 O
SMILES	N1(C(=O)n2c3ccccc3cc2C1=C)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	13.8283 ± 0.0006 Å
b	7.4374 ± 0.0002 Å
c	24.5877 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2528.76 ± 0.16 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	0.0784
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for all reflections	0.1055
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1512040.cif
87186	2013-07-14	cif/ Adding structures of 1512040 via cif-deposit CGI script.	1512040.cif