Crystallography Open Database

Information card for entry 7155401

Preview

Structure parameters

Formula	C42 H56 Cl2 N6 O11
Calculated formula	C42 H56 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+]
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	12.8657 ± 0.0004 Å
b	14.2553 ± 0.0004 Å
c	14.8313 ± 0.0004 Å
α	95.487 ± 0.002°
β	114.669 ± 0.002°
γ	107.436 ± 0.002°
Cell volume	2280.62 ± 0.13 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	0.063
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7155401.html