Crystallography Open Database

Information card for entry 4107266

Preview

Coordinates	4107266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O3
Calculated formula	C12 H11 N O3
SMILES	CCOC(=O)c1c2c(cccc2)n(cc1)=O
Title of publication	Gold-Catalyzed Formal [3 + 3] and [4 + 2] Cycloaddition Reactions of Nitrosobenzenes with Alkenylgold Carbenoids
Authors of publication	Vinayak Vishnu Pagar; Appaso Mahadev Jadhav; Rai-Shung Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20728 - 20731
a	16.8651 ± 0.0007 Å
b	4.0766 ± 0.0002 Å
c	15.1319 ± 0.0007 Å
α	90°
β	91.083 ± 0.003°
γ	90°
Cell volume	1040.17 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107266.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107266.cif
54918	2012-04-30	cif/ Adding structures of 4107266 via cif-deposit CGI script.	4107266.cif