Crystallography Open Database

Information card for entry 7241182

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Structure parameters

Common name	1-methylhydantoin
Chemical name	1-methylimidazolidine-2,4-dione
Formula	C4 H6 N2 O2
Calculated formula	C4 H6 N2 O2
SMILES	N1(C(=O)NC(=O)C1)C
Title of publication	Polymorphism in 1-Methylhydantoin: Investigation by Periodic DFT Calculations and Characterization of the Third Polymorph
Authors of publication	Nogueira, Bernardo Albuquerque; Milani, Alberto; Ogruc Ildiz, Gulce; Paixão, José; Castiglioni, Chiara; Fausto, Rui
Journal of publication	CrystEngComm
Year of publication	2020
a	7.8466 ± 0.0002 Å
b	9.8257 ± 0.0003 Å
c	20.3107 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1565.92 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241182.cif
255909	2020-09-05	cif/ Adding structures of 7241182 via cif-deposit CGI script.	7241182.cif