Crystallography Open Database

Information card for entry 7154847

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Structure parameters

Formula	C32 H33 Cl N4 O4
Calculated formula	C32 H33 Cl N4 O4
SMILES	Clc1ccc(NC(=O)Nc2cc(cc3CCC(Oc23)(c2ccccc2)C(=O)Nc2ncccc2)C(C)(C)C)cc1.O
Title of publication	A highly selective receptor for zwitterionic proline.
Authors of publication	Temprano, Álvaro G; Monleón, Laura M; Rubio, Omayra H.; Rubio, Luis Simón; Pérez, Asunción B; Sanz, Francisca; Morán, Joaquín R
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	4
Pages of publication	1325 - 1331
a	8.4156 ± 0.0005 Å
b	11.6638 ± 0.0008 Å
c	14.9936 ± 0.0008 Å
α	87.286 ± 0.005°
β	83.22 ± 0.004°
γ	82.716 ± 0.005°
Cell volume	1448.87 ± 0.15 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	0.2429
Residual factor for significantly intense reflections	0.1298
Weighted residual factors for significantly intense reflections	0.3206
Weighted residual factors for all reflections included in the refinement	0.4035
Goodness-of-fit parameter for all reflections included in the refinement	2.257
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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