Crystallography Open Database

Information card for entry 7155581

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Structure parameters

Formula	C23 H36 N2 O6
Calculated formula	C23 H36 N2 O6
SMILES	O=C(OC(C)(C)C)NC[C@@H](C(=O)N[C@H](C(=O)OC)CC(C)C)Cc1ccc(OC)cc1
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	18.8735 ± 0.001 Å
b	9.5367 ± 0.0004 Å
c	27.4383 ± 0.0017 Å
α	90°
β	104.585 ± 0.006°
γ	90°
Cell volume	4779.5 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.050435
Residual factor for significantly intense reflections	0.046071
Weighted residual factors for all reflections included in the refinement	0.159827
Goodness-of-fit parameter for all reflections included in the refinement	1.16679
Diffraction radiation wavelength	0.71073 Å
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.	7155581.cif
195536	2017-04-19	cif/ Adding structures of 7155581, 7155582, 7155583, 7155584 via cif-deposit CGI script.	7155581.cif