Crystallography Open Database

Information card for entry 4510161

Preview

Coordinates	4510161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N2 O6
Calculated formula	C24 H30 N2 O6
SMILES	Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)OC)cc1
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	5.071 ± 0.001 Å
b	13.93 ± 0.01 Å
c	16.36 ± 0.01 Å
α	90°
β	90.01 ± 0.02°
γ	90°
Cell volume	1155.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1486
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
179648 (current)	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.	4510161.cif
106376	2014-03-15	cif/ Adding structures of 4510161 via cif-deposit CGI script.	4510161.cif