Crystallography Open Database

Information card for entry 4106736

Preview

Structure parameters

Formula	C14 H13 N O3
Calculated formula	C14 H13 N O3
SMILES	c1(ccccc1)c1c(c(c[nH]1)C=O)C(=O)OCC
Title of publication	Copper-Mediated Aerobic Synthesis of 3-Azabicyclo[3.1.0]hex-2-enes and 4-Carbonylpyrroles from N-Allyl/Propargyl Enamine Carboxylates
Authors of publication	Kah Kah Toh; Yi-Feng Wang; Eileen Pei Jian Ng; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13942 - 13945
a	3.8265 ± 0.0003 Å
b	11.2288 ± 0.0007 Å
c	27.0378 ± 0.0017 Å
α	90°
β	92.558 ± 0.002°
γ	90°
Cell volume	1160.58 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106736.cif
178813	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 4/10/67.	4106736.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106736.cif
53541	2012-04-20	cif/ Adding structures of 4106736 via cif-deposit CGI script.	4106736.cif