Crystallography Open Database

Information card for entry 7155583

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Structure parameters

Formula	C21 H32 N2 O5
Calculated formula	C21 H32 N2 O5
SMILES	O(C(=O)N[C@@H](C(=O)N[C@H](C(=O)OC)CC(C)C)Cc1ccccc1)C(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	10.8333 ± 0.0004 Å
b	18.5688 ± 0.0006 Å
c	11.5795 ± 0.0004 Å
α	90°
β	104.444 ± 0.004°
γ	90°
Cell volume	2255.72 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	7155583.cif
195536	2017-04-19	cif/ Adding structures of 7155581, 7155582, 7155583, 7155584 via cif-deposit CGI script.	7155583.cif