Crystallography Open Database

Information card for entry 7053170

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Structure parameters

Formula	C10 H23 N O2
Calculated formula	C10 H23 N O2
SMILES	C(CCCCCCC)[NH3+].CC(=O)[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	5.4838 ± 0.0008 Å
b	26.117 ± 0.004 Å
c	8.228 ± 0.0012 Å
α	90°
β	100.331 ± 0.005°
γ	90°
Cell volume	1159.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0614
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	7053170.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.	7053170.cif
90676	2013-11-18	cif/ Adding structures of 7053169, 7053170 via cif-deposit CGI script.	7053170.cif