Crystallography Open Database

Information card for entry 2019869

2019868 << 2019869 >> 2019870

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Structure parameters

Chemical name	<i>N</i>-Benzyloxycarbonyl-<i>L</i>-valyl-<i>L</i>-tyrosine methyl ester
Formula	C23 H28 N2 O6
Calculated formula	C23 H28 N2 O6
SMILES	Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)OC)cc1
Title of publication	The peptide NCbz-Val-Tyr-OMe and aromatic π‒π interactions
Authors of publication	Nicholas, Sumesh
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	3
a	11.2986 ± 0.0003 Å
b	4.8997 ± 0.0001 Å
c	21.6179 ± 0.0005 Å
α	90°
β	102.636 ± 0.001°
γ	90°
Cell volume	1167.78 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.046
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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