Crystallography Open Database

Information card for entry 7053169

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Structure parameters

Formula	C8 H19 N O2
Calculated formula	C8 H19 N O2
SMILES	C(CCCCC)[NH3+].C(=O)(C)[O-]
Title of publication	Drug specific, tuning of an ionic liquid's hydrophilic–lipophilic balance to improve water solubility of poorly soluble active pharmaceutical ingredients
Authors of publication	McCrary, Parker D.; Beasley, Preston A.; Gurau, Gabriela; Narita, Asako; Barber, Patrick S.; Cojocaru, O. Andreea; Rogers, Robin D.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	7
Pages of publication	2196
a	5.6471 ± 0.0007 Å
b	20.606 ± 0.004 Å
c	9.0626 ± 0.0013 Å
α	90°
β	103.672 ± 0.012°
γ	90°
Cell volume	1024.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.122
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053169.cif
180085	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31.	7053169.cif
90676	2013-11-18	cif/ Adding structures of 7053169, 7053170 via cif-deposit CGI script.	7053169.cif