Crystallography Open Database

Information card for entry 1515415

Preview

Coordinates	1515415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N3 S
Calculated formula	C14 H19 N3 S
SMILES	S=C(Nc1c2[nH]ccc2ccc1)NCCC(C)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	29.2158 ± 0.0005 Å
b	29.2158 ± 0.0005 Å
c	7.5897 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6478.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	1515415.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.	1515415.cif
111804	2014-04-28	cif/ Adding structures of 1515414, 1515415 via cif-deposit CGI script.	1515415.cif