Crystallography Open Database

Information card for entry 4113228

Preview

Coordinates	4113228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O
Calculated formula	C13 H16 N2 O
SMILES	O=C1[C@H]2[C@@H]3[C@H]4[C@@H]5N=N[C@@H](CC5)[C@H]4[C@@H]3[C@H]2CC1.O=C1[C@@H]2[C@H]3[C@@H]4[C@H]5N=N[C@H](CC5)[C@@H]4[C@H]3[C@@H]2CC1
Title of publication	Total Synthesis of (\±)-Pentacycloanammoxic Acid
Authors of publication	Vincent Mascitti; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15664 - 15665
a	11.316 ± 0.009 Å
b	6.229 ± 0.005 Å
c	15.518 ± 0.013 Å
α	90°
β	97.375 ± 0.014°
γ	90°
Cell volume	1084.8 ± 1.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0554
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178903 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113228.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113228.cif
65651	2012-09-06	cif/ Adding structures of 4113228 via cif-deposit CGI script.	4113228.cif