Crystallography Open Database

Information card for entry 7247218

Preview

Coordinates	7247218.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	malonamide-DMSO solvate
Chemical name	N1,N3-bis (5-methylisoxazol-3-yl)malonamide
Formula	C13 H18 N4 O5 S
Calculated formula	C13 H18 N4 O5 S
Title of publication	Polymorphism in N-(5-methylisoxazol-3-yl)malonamide: understanding the supramolecular structure and the crystallization mechanism
Authors of publication	Pagliari, Anderson B.; Rosa, Jéssica M. L.; de Lima, Priscila S. V.; Zimmer, Geórgia C.; da Silva, Maria E. C.; de Oliveira, Érica G.; Bonacorso, Helio G.; Zanatta, Nilo; Martins, Marcos A. P.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	36
Pages of publication	5118 - 5132
a	20.0136 ± 0.0006 Å
b	8.2017 ± 0.0003 Å
c	9.831 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1613.71 ± 0.09 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
286736 (current)	2023-10-06	cif/ Updating files of 7247216, 7247217, 7247218, 7247219 Original log message: Adding full bibliography for 7247216--7247219.cif.	7247218.cif
285806	2023-08-18	cif/ Adding structures of 7247216, 7247217, 7247218, 7247219 via cif-deposit CGI script.	7247218.cif