Crystallography Open Database

Information card for entry 7217853

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Structure parameters

Formula	C14 H16 Cl N3 O6
Calculated formula	C14 H16 Cl N3 O6
SMILES	ClCC(O)Cn1c(N(=O)=O)cnc1C.OC(=O)c1ccc(O)cc1
Title of publication	Effect of inductive effect on the formation of cocrystals and eutectics
Authors of publication	Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Devaraj Stephen, L.; Guru Row, Tayur N.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	42
Pages of publication	9930
a	6.9766 ± 0.0003 Å
b	15.2461 ± 0.0008 Å
c	14.61 ± 0.0007 Å
α	90°
β	91.602 ± 0.004°
γ	90°
Cell volume	1553.4 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0966
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217853.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217853.cif
126378	2014-11-06	cif/ Updating files of 7217852, 7217853, 7217854, 7217855 Original log message: Adding full bibliography for 7217852--7217855.cif.	7217853.cif
122695	2014-09-02	cif/ Adding structures of 7217852, 7217853, 7217854, 7217855 via cif-deposit CGI script.	7217853.cif