Crystallography Open Database

Information card for entry 4109400

Preview

Coordinates	4109400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	N(=C(\c1ccccc1)[C@]12C(=O)OC[C@H]1[C@H]2C)/O.N(=C(\c1ccccc1)[C@@]12C(=O)OC[C@@H]1[C@@H]2C)/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	9.1687 ± 0.0015 Å
b	11.3315 ± 0.0019 Å
c	11.5459 ± 0.0019 Å
α	90°
β	102.627 ± 0.002°
γ	90°
Cell volume	1170.5 ± 0.3 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 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	0.0734
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178840 (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 4/10/94.	4109400.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109400.cif
58166	2012-05-25	cif/ Adding structures of 4109400 via cif-deposit CGI script.	4109400.cif