Crystallography Open Database

Information card for entry 7247216

Preview

Coordinates	7247216.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N1,N2-bis(5-methylisoxazol-3-yl)oxalamide
Chemical name	N1,N2-bis(5-methylisoxazol-3-yl)oxalamide
Formula	C10 H10 N4 O4
Calculated formula	C10 H10 N4 O4
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	10.5137 ± 0.0004 Å
b	5.4852 ± 0.0002 Å
c	10.3155 ± 0.0004 Å
α	90°
β	110.873 ± 0.002°
γ	90°
Cell volume	555.85 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0574
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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.	7247216.cif
285806	2023-08-18	cif/ Adding structures of 7247216, 7247217, 7247218, 7247219 via cif-deposit CGI script.	7247216.cif