Crystallography Open Database

Information card for entry 7155582

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Structure parameters

Formula	C17 H25 N O5
Calculated formula	C17 H25 N O5
SMILES	O(C)c1ccc(cc1)CC(C(=O)OC)CNC(=O)OC(C)(C)C
Title of publication	Synthesis and structural investigation of 2-aminomethyl-3-(4-methoxy-phenyl)-propionic acid containing peptide analogue of amyloidogenic AS(6-7) sequence: Inhibition of fibril formation
Authors of publication	Paikar, Arpita; Debnath, Mintu; Podder, Debasish; Sasmal, Supriya; Haldar, Debasish
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	19.4462 ± 0.0007 Å
b	10.2917 ± 0.0004 Å
c	9.0894 ± 0.0002 Å
α	90°
β	99.477 ± 0.003°
γ	90°
Cell volume	1794.27 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
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
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.	7155582.cif
195536	2017-04-19	cif/ Adding structures of 7155581, 7155582, 7155583, 7155584 via cif-deposit CGI script.	7155582.cif