Crystallography Open Database

Information card for entry 4511616

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Structure parameters

Formula	C10 H13 N3 O4
Calculated formula	C10 H13 N3 O4
SMILES	c1cc(ccn1)C(=O)N.C(=O)(CCC(=O)N)O
Title of publication	Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
Authors of publication	Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4187
a	5.7188 ± 0.0004 Å
b	10.1645 ± 0.0007 Å
c	20.4591 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1189.26 ± 0.13 Å³
Cell temperature	298.01 ± 0.1 K
Ambient diffraction temperature	298.01 ± 0.1 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	0.0756
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.0905
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511616.cif
179663	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511616.cif
122828	2014-09-06	cif/ Updating files of 4511616, 4511617, 4511618, 4511619 Original log message: Adding full bibliography for 4511616--4511619.cif.	4511616.cif
120082	2014-07-12	cif/ Adding structures of 4511616 via cif-deposit CGI script.	4511616.cif