Crystallography Open Database

Information card for entry 4106571

Preview

Coordinates	4106571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl N
Calculated formula	C15 H26 Cl N
SMILES	C1(CCC2(CC1)C1CC3CC2CC(C3)C1)[NH3+].[Cl-]
Title of publication	Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M2
Authors of publication	Jun Wang; Chunlong Ma; Giacomo Fiorin; Vincenzo Carnevale; Tuo Wang; Fanghao Hu; Robert A. Lamb; Lawrence H. Pinto; Mei Hong; Michael L. Klein; William F. DeGrado
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12834 - 12841
a	36.2592 ± 0.0014 Å
b	6.5906 ± 0.0003 Å
c	11.6976 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2795.4 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106571.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106571.cif
53373	2012-04-19	cif/ Adding structures of 4106571 via cif-deposit CGI script.	4106571.cif