Crystallography Open Database

Information card for entry 4510159

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Structure parameters

Formula	C24 H30 N2 O5
Calculated formula	C24 H30 N2 O5
SMILES	O(C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Title of publication	Inhibition of Fibril Formation by Tyrosine Modification of Diphenylalanine: Crystallographic Insights
Authors of publication	Bera, Santu; Jana, Poulami; Maity, Suman K.; Haldar, Debasish
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1032
a	6.329 ± 0.005 Å
b	17.445 ± 0.015 Å
c	21.917 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	2420 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.179
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.2291
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510159.cif
179648	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510159.cif
106373	2014-03-15	cif/ Adding structures of 4510159 via cif-deposit CGI script.	4510159.cif