Crystallography Open Database

Information card for entry 7155599

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Structure parameters

Formula	C24 H31 Cl2 N3 O4
Calculated formula	C24 H31 Cl2 N3 O4
SMILES	Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2OC(CC(c2c1)(C)C)(CO)CN1CCCC1.O
Title of publication	A cleft type receptor which combines an oxyanion hole with electrostatic interactions
Authors of publication	Hernandez Rubio, Omayra; Borrego, Sara del Mazo; Marcos Monleon, Laura; Simon, Luis; Temprano, Álvaro G.; rodriguez moran, joaquin
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.7883 ± 0.0003 Å
b	10.7161 ± 0.0004 Å
c	12.5654 ± 0.0004 Å
α	83.489 ± 0.002°
β	71.694 ± 0.002°
γ	81.618 ± 0.002°
Cell volume	1234.74 ± 0.07 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	0.0613
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155599.cif
196223	2017-05-05	cif/ Adding structures of 7155599, 7155600, 7155601, 7155602, 7155603, 7155604, 7155605 via cif-deposit CGI script.	7155599.cif