Crystallography Open Database

Information card for entry 1572817

Preview

Coordinates	1572817.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-Dimethylpiperazine-2,3-dione
Formula	C6 H10 N2 O2
Calculated formula	C6 H10 N2 O2
SMILES	O=C1N(CCN(C1=O)C)C
Title of publication	1,4-Dimethylpiperazine-2,3-dione
Authors of publication	Khamrang, Themmila; Ponraj, C.; Hemamalini, Madhukar; Antony, G. Jerald Maria; Saravanan, Dhandayutham
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	10
Pages of publication	x240936
a	7.3781 ± 0.0006 Å
b	8.005 ± 0.0006 Å
c	12.1306 ± 0.0008 Å
α	90°
β	99.767 ± 0.007°
γ	90°
Cell volume	706.07 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0849
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572817.cif
295379	2024-10-09	cif/ Adding structures of 1572817 via cif-deposit CGI script.	1572817.cif