Crystallography Open Database

Information card for entry 1511856

Preview

Coordinates	1511856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl N2 O2
Calculated formula	C21 H22 Cl N2 O2
SMILES	[Cl-].n1c2c(c(cc1c1ccc(OC)cc1)[C@H](O)[C@@H]1[NH2+]CCC1)cccc2
Title of publication	Development of quinoline-based disruptors of biofilm formation against Vibrio cholerae.
Authors of publication	León, Brian; Fong, Jiunn C. N.; Peach, Kelly C.; Wong, Weng Ruh; Yildiz, Fitnat H.; Linington, Roger G.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1234 - 1237
a	6.5377 ± 0.0006 Å
b	8.3477 ± 0.0007 Å
c	34.271 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1870.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1047
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
176729 (current)	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.	1511856.cif
85754	2013-05-07	cif/ Adding structures of 1511856 via cif-deposit CGI script.	1511856.cif