Crystallography Open Database

Information card for entry 1515414

Preview

Coordinates	1515414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O
Calculated formula	C12 H18 N2 O
SMILES	CC(CCNC(=O)Nc1ccccc1)C
Title of publication	Structurally simple lipid bilayer transport agents for chloride and bicarbonate
Authors of publication	Andrews, Natalie J.; Haynes, Cally J. E.; Light, Mark E.; Moore, Stephen J.; Tong, Christine C.; Davis, Jeffery T.; Harrell Jr., William A.; Gale, Philip A.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	2
Pages of publication	256
a	21.8777 ± 0.0007 Å
b	24.4332 ± 0.0008 Å
c	8.9667 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4793.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1841
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	1515414.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515414.cif
111804	2014-04-28	cif/ Adding structures of 1515414, 1515415 via cif-deposit CGI script.	1515414.cif