Crystallography Open Database

Information card for entry 1503798

Preview

Coordinates	1503798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	Cc1ccccc1N1C(=O)C2(C(C)=N1=O)CCCC2
Title of publication	PIFA-mediated oxidative cyclization of 1-carbamoyl-1-oximylcycloalkanes: synthesis of spiro-fused pyrazolin-5-one N-oxides.
Authors of publication	Wang, Kewei; Fu, Xiaolan; Liu, Jinying; Liang, Yongjiu; Dong, Dewen
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	1015 - 1018
a	11.725 ± 0.003 Å
b	13.381 ± 0.003 Å
c	17.617 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2764 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1725
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.71069 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.	1503798.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503798.cif
39088	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503798 via cif-deposit CGI script.	1503798.cif