Crystallography Open Database

Information card for entry 4510282

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Structure parameters

Formula	C22 H24 N2 O8
Calculated formula	C22 H24 N2 O8
SMILES	O=C(O)c1cn(CC)c2nc(ccc2c1=O)C.O(CCC)C(=O)c1cc(O)c(O)c(O)c1
Title of publication	Virtual Screening Identifies New Cocrystals of Nalidixic Acid
Authors of publication	Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1749
a	7.3792 ± 0.0008 Å
b	9.4077 ± 0.001 Å
c	14.9887 ± 0.0016 Å
α	79.44 ± 0.004°
β	81.526 ± 0.004°
γ	88.573 ± 0.004°
Cell volume	1011.74 ± 0.19 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.132
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
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.	4510282.cif
179649	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 4/51/02.	4510282.cif
109015	2014-04-07	cif/ Adding structures of 4510282, 4510283, 4510284, 4510285 via cif-deposit CGI script.	4510282.cif