Crystallography Open Database

Information card for entry 4027240

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Structure parameters

Formula	C8 H12 N2 O4
Calculated formula	C8 H12 N2 O4
SMILES	O=C1N(CC(=O)N(C1C(=O)OC)C)C
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	12.8042 ± 0.0003 Å
b	6.8053 ± 0.0002 Å
c	11.993 ± 0.0003 Å
α	90°
β	115.906 ± 0.001°
γ	90°
Cell volume	940.01 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0441
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027240.cif
178451	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.	4027240.cif
81312	2013-04-15	cif/ Adding structures of 4027240 via cif-deposit CGI script.	4027240.cif