Crystallography Open Database

Information card for entry 4027239

Preview

Coordinates	4027239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O2
Calculated formula	C13 H13 N3 O2
SMILES	O=C1N([C@H](C(=O)N(C1)C)C#N)Cc1ccccc1
Title of publication	A Dieckmann Cyclization Route to Piperazine-2,5-diones
Authors of publication	Claude Larrivée Aboussafy; Derrick L. J. Clive
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5125 - 5131
a	7.5236 ± 0.0006 Å
b	9.5911 ± 0.0007 Å
c	8.5262 ± 0.0007 Å
α	90°
β	105.191 ± 0.0009°
γ	90°
Cell volume	593.75 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027239.cif
81311	2013-04-15	cif/ Adding structures of 4027239 via cif-deposit CGI script.	4027239.cif