Crystallography Open Database

Information card for entry 7155399

Preview

Coordinates	7155399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H58 Cl2 N6 O11
Calculated formula	C43 H58 Cl2 N6 O11
SMILES	Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2OC(CC(c2c1)(C)C)(C(=O)NC)C(=O)Nc1cc(ccc1)CN1CCOCCOCCOCCOCCOCC1.O=C([O-])C([NH3+])C
Title of publication	A molecular receptor selective for zwitterionic alanine.
Authors of publication	Rubio, Omayra H.; Taouil, Rachid; Muñiz, Francisco M; Monleón, Laura M; Simón, Luis; Sanz, Francisca; Morán, Joaquín R
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	2
Pages of publication	477 - 485
a	13.21 ± 0.0006 Å
b	14.3452 ± 0.0006 Å
c	14.9727 ± 0.001 Å
α	96.394 ± 0.004°
β	116.168 ± 0.003°
γ	107.161 ± 0.003°
Cell volume	2334.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191723 (current)	2017-02-04	cif/ Updating files of 7155399, 7155400, 7155401 Original log message: Adding full bibliography for 7155399--7155401.cif.	7155399.cif
188801	2016-12-01	cif/ Adding structures of 7155399, 7155400, 7155401 via cif-deposit CGI script.	7155399.cif