Crystallography Open Database

Information card for entry 4109399

Preview

Coordinates	4109399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O5
Calculated formula	C14 H13 N O5
SMILES	N(=C(\[C@]12C(=O)OC[C@H]1[C@H]2C(=O)OC)c1ccccc1)\O.N(=C(\[C@@]12C(=O)OC[C@@H]1[C@@H]2C(=O)OC)c1ccccc1)\O
Title of publication	Synthesis of Cyclopropanes via Pd(II/IV)-Catalyzed Reactions of Enynes
Authors of publication	Leilani L. Welbes; Thomas W. Lyons; Katie A. Cychosz; Melanie S. Sanford
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5836 - 5837
a	5.8325 ± 0.0013 Å
b	11.574 ± 0.003 Å
c	19.466 ± 0.004 Å
α	90°
β	97.913 ± 0.003°
γ	90°
Cell volume	1301.5 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0501
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178839 (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 4/10/93.	4109399.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109399.cif
58165	2012-05-25	cif/ Adding structures of 4109399 via cif-deposit CGI script.	4109399.cif